REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s9h_1_A DATA FIRST_RESID 223 DATA SEQUENCE AGMELVGWLV DKGITSEKQW IQEDQASYIS FNAASNSRSQ IKAALDNAGK DATA SEQUENCE IMSLTKTAPD YLVGQQPVED ISSNRIYKIL ELNGYDPQYA ASVFLGWATK DATA SEQUENCE KFGKRNTIWL FGPATTGKTN IAEAIAHTVP FYGCVNWTNE NFPFNDCVDK DATA SEQUENCE MVIWWEEGKM TAKVVESAKA ILGGSKVRVD QKCKSSAQID PTPVIVTSNT DATA SEQUENCE NMCAVIDGNS TTFEHQQPLQ DRMFKFELTR RLDHDFGKVT KQEVKDFFRW DATA SEQUENCE AKDHVVEVEH EFYVKKGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 223 A HA 0.000 nan 4.320 nan 0.000 0.244 223 A C 0.000 177.628 177.584 0.073 0.000 1.274 223 A CA 0.000 52.068 52.037 0.051 0.000 0.836 223 A CB 0.000 19.022 19.000 0.037 0.000 0.831 224 G N 1.350 110.190 108.800 0.068 0.000 3.099 224 G HA2 -0.316 3.645 3.960 0.001 0.000 0.331 224 G HA3 -0.316 3.645 3.960 0.001 0.000 0.331 224 G C 0.906 175.856 174.900 0.083 0.000 1.216 224 G CA 1.703 46.842 45.100 0.064 0.000 0.977 224 G HN 1.868 nan 8.290 nan 0.000 0.600 225 M N 1.342 120.987 119.600 0.075 0.000 2.809 225 M HA 0.506 4.987 4.480 0.001 0.000 0.388 225 M C 1.075 177.425 176.300 0.083 0.000 1.248 225 M CA 0.757 56.102 55.300 0.074 0.000 0.885 225 M CB 0.886 33.519 32.600 0.054 0.000 1.386 225 M HN 0.444 nan 8.290 nan 0.000 0.509 226 E N 0.316 120.583 120.200 0.111 0.000 2.478 226 E HA -0.117 4.234 4.350 0.001 0.000 0.198 226 E C 1.339 178.047 176.600 0.180 0.000 1.046 226 E CA 0.909 57.388 56.400 0.132 0.000 0.870 226 E CB -0.151 29.628 29.700 0.131 0.000 0.818 226 E HN 0.640 nan 8.360 nan 0.000 0.527 227 L N -0.494 120.817 121.223 0.147 0.000 2.156 227 L HA -0.033 4.307 4.340 0.001 0.000 0.208 227 L C 1.955 178.840 176.870 0.024 0.000 1.095 227 L CA 1.105 55.961 54.840 0.027 0.000 0.770 227 L CB -0.302 41.691 42.059 -0.110 0.000 0.914 227 L HN 0.101 nan 8.230 nan 0.000 0.439 228 V N 0.045 119.980 119.914 0.036 0.000 2.469 228 V HA -0.224 3.897 4.120 0.001 0.000 0.251 228 V C 2.506 178.626 176.094 0.044 0.000 1.064 228 V CA 1.747 64.061 62.300 0.024 0.000 1.066 228 V CB -1.448 30.393 31.823 0.030 0.000 0.667 228 V HN 0.645 nan 8.190 nan 0.000 0.461 229 G N -1.874 106.979 108.800 0.088 0.000 2.408 229 G HA2 -0.261 3.700 3.960 0.001 0.000 0.215 229 G HA3 -0.261 3.700 3.960 0.001 0.000 0.215 229 G C 1.319 176.288 174.900 0.115 0.000 1.156 229 G CA 0.478 45.633 45.100 0.093 0.000 0.793 229 G HN 0.599 nan 8.290 nan 0.000 0.535 230 W N 1.322 122.598 121.300 -0.040 0.000 2.378 230 W HA 0.069 4.730 4.660 0.001 0.000 0.313 230 W C 2.369 178.800 176.519 -0.147 0.000 1.197 230 W CA 1.106 58.413 57.345 -0.063 0.000 1.304 230 W CB -0.326 29.099 29.460 -0.058 0.000 1.148 230 W HN 0.086 nan 8.180 nan 0.000 0.494 231 L N -0.205 120.965 121.223 -0.088 0.000 2.043 231 L HA -0.299 4.041 4.340 0.001 0.000 0.212 231 L C 2.225 178.951 176.870 -0.239 0.000 1.075 231 L CA 1.498 56.163 54.840 -0.293 0.000 0.752 231 L CB -1.511 40.420 42.059 -0.212 0.000 0.891 231 L HN -0.118 nan 8.230 nan 0.000 0.432 232 V N 0.176 120.029 119.914 -0.101 0.000 2.343 232 V HA -0.326 3.795 4.120 0.001 0.000 0.247 232 V C 2.202 178.318 176.094 0.036 0.000 1.051 232 V CA 2.220 64.522 62.300 0.003 0.000 1.036 232 V CB -0.509 31.336 31.823 0.036 0.000 0.654 232 V HN 0.541 nan 8.190 nan 0.000 0.451 233 D N -0.151 120.192 120.400 -0.095 0.000 2.117 233 D HA -0.179 4.462 4.640 0.001 0.000 0.197 233 D C 2.099 178.303 176.300 -0.158 0.000 0.987 233 D CA 1.102 55.024 54.000 -0.130 0.000 0.829 233 D CB 0.011 40.709 40.800 -0.169 0.000 0.961 233 D HN 0.185 nan 8.370 nan 0.000 0.460 234 K N -0.495 119.670 120.400 -0.392 0.000 2.365 234 K HA 0.151 4.472 4.320 0.001 0.000 0.197 234 K C 1.353 177.845 176.600 -0.180 0.000 1.042 234 K CA 0.831 56.875 56.287 -0.405 0.000 0.987 234 K CB 0.168 32.135 32.500 -0.889 0.000 0.779 234 K HN 0.307 nan 8.250 nan 0.000 0.484 235 G N 2.203 110.933 108.800 -0.115 0.000 2.182 235 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 235 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 235 G C -0.029 174.694 174.900 -0.295 0.000 1.042 235 G CA -0.076 44.861 45.100 -0.271 0.000 0.775 235 G HN 0.267 nan 8.290 nan 0.000 0.501 236 I N 1.187 121.589 120.570 -0.280 0.000 2.325 236 I HA 0.378 4.549 4.170 0.001 0.000 0.291 236 I C 1.560 177.564 176.117 -0.188 0.000 1.019 236 I CA 0.405 61.566 61.300 -0.232 0.000 1.302 236 I CB 1.497 39.335 38.000 -0.270 0.000 1.401 236 I HN 0.266 nan 8.210 nan 0.000 0.485 237 T N 0.248 114.696 114.554 -0.176 0.000 3.084 237 T HA 0.231 4.582 4.350 0.001 0.000 0.270 237 T C 0.248 174.907 174.700 -0.068 0.000 1.008 237 T CA -0.182 61.828 62.100 -0.149 0.000 0.900 237 T CB 0.017 68.695 68.868 -0.317 0.000 1.084 237 T HN 0.580 nan 8.240 nan 0.000 0.538 238 S N -0.754 114.934 115.700 -0.019 0.000 2.550 238 S HA 0.454 4.925 4.470 0.001 0.000 0.270 238 S C 0.455 175.126 174.600 0.118 0.000 1.145 238 S CA -0.697 57.522 58.200 0.031 0.000 0.852 238 S CB 2.069 65.263 63.200 -0.010 0.000 1.119 238 S HN 0.125 nan 8.310 nan 0.000 0.465 239 E N 1.499 121.782 120.200 0.139 0.000 2.085 239 E HA -0.201 4.150 4.350 0.001 0.000 0.194 239 E C 1.797 178.400 176.600 0.004 0.000 0.994 239 E CA 1.459 57.960 56.400 0.168 0.000 0.801 239 E CB -0.129 29.631 29.700 0.099 0.000 0.743 239 E HN 0.705 nan 8.360 nan 0.000 0.453 240 K N 0.578 120.961 120.400 -0.028 0.000 2.032 240 K HA -0.269 4.052 4.320 0.001 0.000 0.209 240 K C 2.324 178.910 176.600 -0.024 0.000 1.048 240 K CA 1.846 58.092 56.287 -0.068 0.000 0.927 240 K CB -0.156 32.315 32.500 -0.048 0.000 0.712 240 K HN 0.149 nan 8.250 nan 0.000 0.441 241 Q N -0.355 119.458 119.800 0.021 0.000 2.124 241 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 241 Q C 1.904 177.985 176.000 0.135 0.000 0.977 241 Q CA 1.556 57.382 55.803 0.038 0.000 0.850 241 Q CB -0.267 28.472 28.738 0.002 0.000 0.901 241 Q HN 0.516 nan 8.270 nan 0.000 0.429 242 W N 1.484 122.757 121.300 -0.046 0.000 2.333 242 W HA -0.207 4.454 4.660 0.001 0.000 0.316 242 W C 1.724 178.238 176.519 -0.008 0.000 1.215 242 W CA 1.432 58.792 57.345 0.025 0.000 1.278 242 W CB -0.853 28.643 29.460 0.061 0.000 1.154 242 W HN 0.202 nan 8.180 nan 0.000 0.486 243 I N 0.619 121.145 120.570 -0.073 0.000 2.127 243 I HA -0.401 3.770 4.170 0.001 0.000 0.241 243 I C 2.620 178.717 176.117 -0.033 0.000 1.075 243 I CA 1.944 63.098 61.300 -0.243 0.000 1.334 243 I CB -0.836 36.909 38.000 -0.425 0.000 1.040 243 I HN 0.060 nan 8.210 nan 0.000 0.405 244 Q N 0.373 120.169 119.800 -0.007 0.000 2.124 244 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 244 Q C 1.927 177.965 176.000 0.063 0.000 0.977 244 Q CA 1.519 57.333 55.803 0.018 0.000 0.850 244 Q CB -0.120 28.621 28.738 0.005 0.000 0.901 244 Q HN 0.606 nan 8.270 nan 0.000 0.429 245 E N -0.181 120.085 120.200 0.110 0.000 2.276 245 E HA -0.039 4.311 4.350 0.001 0.000 0.193 245 E C 0.118 176.834 176.600 0.194 0.000 0.983 245 E CA 0.380 56.857 56.400 0.129 0.000 0.861 245 E CB 0.520 30.287 29.700 0.112 0.000 0.817 245 E HN 0.058 nan 8.360 nan 0.000 0.485 246 D N 0.019 120.587 120.400 0.280 0.000 3.285 246 D HA -0.006 4.635 4.640 0.001 0.000 0.273 246 D C 0.523 177.016 176.300 0.321 0.000 1.295 246 D CA -0.042 54.166 54.000 0.346 0.000 0.762 246 D CB 0.078 41.194 40.800 0.527 0.000 1.379 246 D HN -0.062 nan 8.370 nan 0.000 0.612 247 Q N 1.027 120.928 119.800 0.168 0.000 2.096 247 Q HA -0.259 4.082 4.340 0.001 0.000 0.208 247 Q C 1.793 177.877 176.000 0.139 0.000 0.993 247 Q CA 2.383 58.243 55.803 0.095 0.000 0.862 247 Q CB 0.127 28.895 28.738 0.049 0.000 0.915 247 Q HN 0.397 nan 8.270 nan 0.000 0.416 248 A N 0.579 123.484 122.820 0.141 0.000 1.903 248 A HA -0.307 4.014 4.320 0.001 0.000 0.219 248 A C 2.256 179.929 177.584 0.149 0.000 1.191 248 A CA 2.635 54.744 52.037 0.121 0.000 0.638 248 A CB -1.158 17.910 19.000 0.114 0.000 0.823 248 A HN 0.703 nan 8.150 nan 0.000 0.451 249 S N -2.040 113.816 115.700 0.260 0.000 2.387 249 S HA -0.196 4.275 4.470 0.001 0.000 0.226 249 S C 1.937 176.798 174.600 0.434 0.000 1.026 249 S CA 1.346 59.754 58.200 0.347 0.000 0.972 249 S CB -0.826 62.623 63.200 0.415 0.000 0.814 249 S HN 0.629 nan 8.310 nan 0.000 0.477 250 Y N 2.328 122.659 120.300 0.051 0.000 2.128 250 Y HA -0.080 4.471 4.550 0.001 0.000 0.284 250 Y C 1.971 177.713 175.900 -0.263 0.000 1.154 250 Y CA 1.466 59.208 58.100 -0.597 0.000 1.149 250 Y CB -0.557 37.335 38.460 -0.946 0.000 0.976 250 Y HN 0.259 nan 8.280 nan 0.000 0.505 251 I N -1.043 119.468 120.570 -0.099 0.000 2.315 251 I HA -0.297 3.873 4.170 0.001 0.000 0.248 251 I C 2.798 178.843 176.117 -0.121 0.000 1.117 251 I CA 1.563 62.776 61.300 -0.146 0.000 1.404 251 I CB -0.545 37.439 38.000 -0.027 0.000 1.071 251 I HN 0.240 nan 8.210 nan 0.000 0.419 252 S N 0.642 116.317 115.700 -0.042 0.000 2.348 252 S HA -0.170 4.301 4.470 0.001 0.000 0.221 252 S C 2.017 176.543 174.600 -0.124 0.000 1.033 252 S CA 1.467 59.611 58.200 -0.093 0.000 1.010 252 S CB -0.360 62.767 63.200 -0.123 0.000 0.891 252 S HN 0.312 nan 8.310 nan 0.000 0.442 253 F N 1.879 121.754 119.950 -0.124 0.000 2.171 253 F HA 0.012 4.540 4.527 0.001 0.000 0.300 253 F C 1.863 177.579 175.800 -0.139 0.000 1.090 253 F CA 1.306 59.255 58.000 -0.085 0.000 1.293 253 F CB -0.502 38.547 39.000 0.081 0.000 1.013 253 F HN 0.284 nan 8.300 nan 0.000 0.486 254 N N -0.351 118.290 118.700 -0.097 0.000 2.313 254 N HA 0.202 4.942 4.740 0.001 0.000 0.207 254 N C 1.478 176.892 175.510 -0.159 0.000 1.141 254 N CA 0.415 53.348 53.050 -0.195 0.000 0.830 254 N CB 0.055 38.271 38.487 -0.451 0.000 1.008 254 N HN 0.149 nan 8.380 nan 0.000 0.481 255 A N 0.536 123.284 122.820 -0.120 0.000 1.978 255 A HA 0.026 4.347 4.320 0.001 0.000 0.220 255 A C 1.514 179.054 177.584 -0.074 0.000 1.170 255 A CA 1.519 53.497 52.037 -0.097 0.000 0.636 255 A CB -0.134 18.812 19.000 -0.090 0.000 0.810 255 A HN 0.313 nan 8.150 nan 0.000 0.448 256 A N -0.163 122.619 122.820 -0.064 0.000 3.219 256 A HA 0.581 4.902 4.320 0.001 0.000 0.314 256 A C 0.201 177.761 177.584 -0.039 0.000 1.081 256 A CA 0.449 52.458 52.037 -0.047 0.000 0.995 256 A CB -0.875 18.102 19.000 -0.039 0.000 1.067 256 A HN 1.913 nan 8.150 nan 0.000 0.533 257 S N -0.410 115.261 115.700 -0.048 0.000 2.761 257 S HA -0.102 4.369 4.470 0.001 0.000 0.765 257 S C -1.307 173.259 174.600 -0.057 0.000 0.814 257 S CA -0.489 57.687 58.200 -0.041 0.000 1.520 257 S CB -0.896 62.291 63.200 -0.022 0.000 1.111 257 S HN 0.914 nan 8.310 nan 0.000 0.251 258 N N 1.646 120.313 118.700 -0.055 0.000 2.707 258 N HA 0.354 5.095 4.740 0.001 0.000 0.235 258 N C -0.589 174.908 175.510 -0.021 0.000 1.028 258 N CA 0.007 53.016 53.050 -0.070 0.000 0.906 258 N CB 1.619 40.058 38.487 -0.080 0.000 1.131 258 N HN 0.801 nan 8.380 nan 0.000 0.509 259 S N 3.227 118.925 115.700 -0.003 0.000 2.416 259 S HA 0.197 4.668 4.470 0.001 0.000 0.302 259 S C 1.444 176.067 174.600 0.038 0.000 1.120 259 S CA -0.446 57.766 58.200 0.020 0.000 1.067 259 S CB 0.338 63.555 63.200 0.028 0.000 1.057 259 S HN 0.465 nan 8.310 nan 0.000 0.518 260 R N 3.095 123.617 120.500 0.036 0.000 2.115 260 R HA -0.122 4.218 4.340 0.001 0.000 0.239 260 R C 2.725 179.058 176.300 0.055 0.000 1.133 260 R CA 2.396 58.524 56.100 0.047 0.000 0.935 260 R CB -1.507 28.814 30.300 0.035 0.000 0.853 260 R HN 0.821 nan 8.270 nan 0.000 0.433 261 S N 0.014 115.740 115.700 0.043 0.000 2.370 261 S HA -0.252 4.219 4.470 0.001 0.000 0.226 261 S C 2.026 176.658 174.600 0.053 0.000 1.033 261 S CA 1.583 59.809 58.200 0.043 0.000 1.011 261 S CB -0.372 62.847 63.200 0.032 0.000 0.852 261 S HN 0.515 nan 8.310 nan 0.000 0.457 262 Q N 0.772 120.606 119.800 0.056 0.000 2.046 262 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 262 Q C 2.274 178.330 176.000 0.093 0.000 0.975 262 Q CA 1.726 57.569 55.803 0.067 0.000 0.836 262 Q CB -0.317 28.460 28.738 0.066 0.000 0.896 262 Q HN 0.712 nan 8.270 nan 0.000 0.428 263 I N 0.868 121.510 120.570 0.119 0.000 2.163 263 I HA -0.329 3.841 4.170 0.001 0.000 0.243 263 I C 2.648 178.856 176.117 0.151 0.000 1.085 263 I CA 1.608 63.019 61.300 0.185 0.000 1.347 263 I CB -0.334 37.800 38.000 0.224 0.000 1.044 263 I HN 0.267 nan 8.210 nan 0.000 0.408 264 K N 1.114 121.581 120.400 0.111 0.000 2.063 264 K HA -0.200 4.121 4.320 0.001 0.000 0.208 264 K C 2.098 178.740 176.600 0.069 0.000 1.048 264 K CA 1.670 58.009 56.287 0.087 0.000 0.928 264 K CB -0.133 32.406 32.500 0.065 0.000 0.713 264 K HN 0.321 nan 8.250 nan 0.000 0.442 265 A N 0.422 123.279 122.820 0.061 0.000 2.014 265 A HA 0.040 4.360 4.320 0.001 0.000 0.218 265 A C 2.164 179.775 177.584 0.045 0.000 1.163 265 A CA 1.415 53.480 52.037 0.047 0.000 0.652 265 A CB -0.489 18.535 19.000 0.040 0.000 0.808 265 A HN 0.466 nan 8.150 nan 0.000 0.449 266 A N 0.063 122.916 122.820 0.055 0.000 1.854 266 A HA 0.032 4.353 4.320 0.001 0.000 0.214 266 A C 2.107 179.706 177.584 0.024 0.000 1.192 266 A CA 1.287 53.346 52.037 0.037 0.000 0.611 266 A CB -0.634 18.388 19.000 0.037 0.000 0.832 266 A HN 0.429 nan 8.150 nan 0.000 0.442 267 L N -0.327 120.922 121.223 0.044 0.000 2.013 267 L HA -0.247 4.094 4.340 0.001 0.000 0.212 267 L C 2.279 179.174 176.870 0.042 0.000 1.073 267 L CA 1.742 56.605 54.840 0.038 0.000 0.753 267 L CB -0.690 41.416 42.059 0.078 0.000 0.890 267 L HN 0.414 nan 8.230 nan 0.000 0.432 268 D N -0.123 120.306 120.400 0.047 0.000 2.097 268 D HA -0.169 4.472 4.640 0.001 0.000 0.195 268 D C 1.877 178.199 176.300 0.036 0.000 0.989 268 D CA 1.371 55.398 54.000 0.045 0.000 0.827 268 D CB -0.260 40.562 40.800 0.037 0.000 0.966 268 D HN 0.440 nan 8.370 nan 0.000 0.456 269 N N 0.556 119.273 118.700 0.028 0.000 2.069 269 N HA -0.097 4.644 4.740 0.001 0.000 0.191 269 N C 0.850 176.373 175.510 0.022 0.000 1.031 269 N CA 0.580 53.642 53.050 0.020 0.000 0.852 269 N CB 0.054 38.553 38.487 0.020 0.000 1.018 269 N HN 0.053 nan 8.380 nan 0.000 0.423 270 A N -0.414 122.420 122.820 0.023 0.000 2.366 270 A HA 0.467 4.788 4.320 0.001 0.000 0.249 270 A C 1.397 179.021 177.584 0.067 0.000 1.084 270 A CA 0.413 52.466 52.037 0.026 0.000 0.794 270 A CB 0.023 19.017 19.000 -0.010 0.000 1.034 270 A HN 0.474 nan 8.150 nan 0.000 0.491 271 G N 0.359 109.232 108.800 0.121 0.000 2.812 271 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 271 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 271 G C 1.371 176.295 174.900 0.040 0.000 1.275 271 G CA 0.722 45.986 45.100 0.275 0.000 0.769 271 G HN 0.655 nan 8.290 nan 0.000 0.527 272 K N 0.679 121.079 120.400 0.000 0.000 2.031 272 K HA 0.282 4.603 4.320 0.001 0.000 0.205 272 K C 2.659 179.216 176.600 -0.072 0.000 1.049 272 K CA 1.310 57.555 56.287 -0.070 0.000 0.939 272 K CB -0.417 32.062 32.500 -0.034 0.000 0.717 272 K HN 0.587 nan 8.250 nan 0.000 0.438 273 I N 0.594 121.152 120.570 -0.020 0.000 2.286 273 I HA -0.277 3.894 4.170 0.001 0.000 0.248 273 I C 2.475 178.594 176.117 0.003 0.000 1.115 273 I CA 1.124 62.420 61.300 -0.007 0.000 1.392 273 I CB -0.168 37.842 38.000 0.016 0.000 1.065 273 I HN 0.140 nan 8.210 nan 0.000 0.418 274 M N 0.220 119.841 119.600 0.035 0.000 2.098 274 M HA -0.162 4.319 4.480 0.001 0.000 0.262 274 M C 2.655 178.930 176.300 -0.042 0.000 1.072 274 M CA 2.172 57.526 55.300 0.091 0.000 1.133 274 M CB -0.361 32.367 32.600 0.214 0.000 1.344 274 M HN 0.307 nan 8.290 nan 0.000 0.414 275 S N 0.405 115.899 115.700 -0.343 0.000 2.419 275 S HA -0.080 4.391 4.470 0.001 0.000 0.233 275 S C 1.671 176.096 174.600 -0.292 0.000 1.016 275 S CA 1.010 58.845 58.200 -0.608 0.000 0.974 275 S CB -0.696 61.754 63.200 -1.250 0.000 0.786 275 S HN 0.485 nan 8.310 nan 0.000 0.492 276 L N 1.098 122.206 121.223 -0.193 0.000 2.463 276 L HA 0.195 4.535 4.340 0.001 0.000 0.219 276 L C 2.104 178.933 176.870 -0.069 0.000 1.088 276 L CA 1.159 55.927 54.840 -0.120 0.000 0.849 276 L CB -0.080 41.919 42.059 -0.100 0.000 1.012 276 L HN 0.629 nan 8.230 nan 0.000 0.468 277 T N -5.398 109.129 114.554 -0.045 0.000 3.192 277 T HA 0.245 4.596 4.350 0.001 0.000 0.295 277 T C 0.440 175.141 174.700 0.003 0.000 0.947 277 T CA -0.521 61.567 62.100 -0.021 0.000 0.916 277 T CB 0.561 69.419 68.868 -0.016 0.000 1.169 277 T HN -0.212 nan 8.240 nan 0.000 0.540 278 K N 1.386 121.805 120.400 0.031 0.000 2.258 278 K HA 0.817 5.138 4.320 0.001 0.000 0.236 278 K C -0.420 176.230 176.600 0.084 0.000 1.008 278 K CA -0.461 55.876 56.287 0.083 0.000 0.869 278 K CB 1.821 34.450 32.500 0.216 0.000 1.171 278 K HN 0.159 nan 8.250 nan 0.000 0.447 279 T N -0.331 114.273 114.554 0.084 0.000 2.887 279 T HA 0.375 4.726 4.350 0.001 0.000 0.292 279 T C 1.139 175.886 174.700 0.080 0.000 1.087 279 T CA -0.225 61.904 62.100 0.049 0.000 1.009 279 T CB 1.759 70.613 68.868 -0.024 0.000 1.203 279 T HN 0.481 nan 8.240 nan 0.000 0.518 280 A N 1.363 124.191 122.820 0.013 0.000 1.884 280 A HA -0.049 4.271 4.320 0.001 0.000 0.219 280 A C -0.520 177.022 177.584 -0.070 0.000 1.197 280 A CA 1.958 53.982 52.037 -0.021 0.000 0.637 280 A CB -1.904 16.999 19.000 -0.163 0.000 0.827 280 A HN 0.648 nan 8.150 nan 0.000 0.450 281 P HA -0.126 nan 4.420 nan 0.000 0.218 281 P C 0.457 177.651 177.300 -0.176 0.000 1.148 281 P CA 1.396 64.409 63.100 -0.145 0.000 0.822 281 P CB -0.179 31.453 31.700 -0.113 0.000 0.784 282 D N -2.128 118.129 120.400 -0.238 0.000 2.311 282 D HA -0.158 4.483 4.640 0.001 0.000 0.212 282 D C 1.154 176.959 176.300 -0.824 0.000 0.972 282 D CA 1.386 55.075 54.000 -0.518 0.000 0.887 282 D CB -0.306 40.099 40.800 -0.659 0.000 0.915 282 D HN 0.392 nan 8.370 nan 0.000 0.497 283 Y N -0.782 119.478 120.300 -0.067 0.000 2.512 283 Y HA 0.260 4.811 4.550 0.001 0.000 0.268 283 Y C 2.189 178.047 175.900 -0.071 0.000 1.102 283 Y CA -0.225 57.839 58.100 -0.060 0.000 1.261 283 Y CB 0.123 38.556 38.460 -0.044 0.000 1.250 283 Y HN -0.183 nan 8.280 nan 0.000 0.506 284 L N -0.375 120.824 121.223 -0.041 0.000 2.179 284 L HA 0.004 4.345 4.340 0.001 0.000 0.208 284 L C 0.294 177.129 176.870 -0.059 0.000 1.096 284 L CA 0.443 55.176 54.840 -0.179 0.000 0.779 284 L CB -0.091 41.568 42.059 -0.666 0.000 0.922 284 L HN -0.096 nan 8.230 nan 0.000 0.443 285 V N 1.688 121.576 119.914 -0.044 0.000 2.352 285 V HA 0.200 4.320 4.120 0.001 0.000 0.253 285 V C 0.978 177.104 176.094 0.053 0.000 1.083 285 V CA -0.539 61.800 62.300 0.065 0.000 0.993 285 V CB -0.067 31.768 31.823 0.020 0.000 1.111 285 V HN 0.258 nan 8.190 nan 0.000 0.490 286 G N 3.706 112.571 108.800 0.109 0.000 2.391 286 G HA2 0.065 4.026 3.960 0.001 0.000 0.234 286 G HA3 0.065 4.026 3.960 0.001 0.000 0.234 286 G C 0.460 175.388 174.900 0.047 0.000 1.284 286 G CA -0.214 44.933 45.100 0.079 0.000 0.873 286 G HN 0.788 nan 8.290 nan 0.000 0.549 287 Q N 0.416 120.230 119.800 0.023 0.000 2.403 287 Q HA 0.039 4.379 4.340 0.001 0.000 0.203 287 Q C 0.788 176.802 176.000 0.023 0.000 0.932 287 Q CA 0.438 56.247 55.803 0.010 0.000 0.945 287 Q CB 0.272 29.005 28.738 -0.008 0.000 1.045 287 Q HN 0.649 nan 8.270 nan 0.000 0.511 288 Q N 0.629 120.453 119.800 0.039 0.000 2.274 288 Q HA 0.363 4.704 4.340 0.001 0.000 0.260 288 Q C -2.437 173.595 176.000 0.053 0.000 0.974 288 Q CA -2.299 53.529 55.803 0.043 0.000 0.876 288 Q CB 1.333 30.098 28.738 0.045 0.000 1.297 288 Q HN -0.050 nan 8.270 nan 0.000 0.446 289 P HA -0.007 nan 4.420 nan 0.000 0.269 289 P C -1.096 176.251 177.300 0.078 0.000 1.209 289 P CA -0.096 63.040 63.100 0.060 0.000 0.776 289 P CB 0.548 32.276 31.700 0.046 0.000 0.876 290 V N 3.171 123.156 119.914 0.118 0.000 2.318 290 V HA 0.113 4.234 4.120 0.001 0.000 0.271 290 V C 1.430 177.589 176.094 0.108 0.000 1.030 290 V CA -0.012 62.362 62.300 0.123 0.000 0.844 290 V CB 0.606 32.548 31.823 0.198 0.000 1.015 290 V HN 0.628 nan 8.190 nan 0.000 0.460 291 E N 3.427 123.656 120.200 0.049 0.000 1.999 291 E HA -0.137 4.213 4.350 0.001 0.000 0.194 291 E C 0.454 177.051 176.600 -0.006 0.000 0.995 291 E CA 1.207 57.625 56.400 0.029 0.000 0.825 291 E CB 0.238 29.942 29.700 0.008 0.000 0.777 291 E HN 0.765 nan 8.360 nan 0.000 0.459 292 D N -0.423 119.938 120.400 -0.065 0.000 2.453 292 D HA 0.094 4.735 4.640 0.001 0.000 0.238 292 D C -0.036 176.106 176.300 -0.265 0.000 1.088 292 D CA -0.282 53.631 54.000 -0.145 0.000 0.854 292 D CB 1.244 41.970 40.800 -0.125 0.000 1.076 292 D HN 0.163 nan 8.370 nan 0.000 0.533 293 I N 3.035 123.334 120.570 -0.453 0.000 3.059 293 I HA -0.085 4.086 4.170 0.001 0.000 0.270 293 I C 1.926 177.456 176.117 -0.979 0.000 1.238 293 I CA 0.903 61.757 61.300 -0.744 0.000 1.478 293 I CB -0.185 37.013 38.000 -1.336 0.000 1.097 293 I HN 0.451 nan 8.210 nan 0.000 0.455 294 S N -0.227 114.949 115.700 -0.874 0.000 2.440 294 S HA -0.181 4.290 4.470 0.001 0.000 0.240 294 S C 1.900 176.289 174.600 -0.351 0.000 1.014 294 S CA 1.370 59.128 58.200 -0.737 0.000 0.980 294 S CB -1.084 61.902 63.200 -0.356 0.000 0.775 294 S HN 0.622 nan 8.310 nan 0.000 0.499 295 S N 0.610 116.135 115.700 -0.291 0.000 2.556 295 S HA 0.197 4.667 4.470 0.001 0.000 0.216 295 S C 0.481 174.977 174.600 -0.173 0.000 0.970 295 S CA -0.534 57.558 58.200 -0.179 0.000 0.912 295 S CB -0.611 62.498 63.200 -0.153 0.000 0.790 295 S HN 0.523 nan 8.310 nan 0.000 0.504 296 N N 2.569 121.149 118.700 -0.201 0.000 2.438 296 N HA 0.083 4.824 4.740 0.001 0.000 0.267 296 N C 0.974 176.434 175.510 -0.084 0.000 1.222 296 N CA -0.045 52.921 53.050 -0.140 0.000 0.930 296 N CB 0.467 38.873 38.487 -0.134 0.000 1.083 296 N HN 0.333 nan 8.380 nan 0.000 0.476 297 R N 3.468 123.891 120.500 -0.129 0.000 2.170 297 R HA -0.138 4.203 4.340 0.001 0.000 0.242 297 R C 1.488 177.784 176.300 -0.006 0.000 1.145 297 R CA 1.191 57.247 56.100 -0.073 0.000 0.984 297 R CB -0.056 30.161 30.300 -0.138 0.000 0.869 297 R HN 0.666 nan 8.270 nan 0.000 0.455 298 I N -1.008 119.438 120.570 -0.207 0.000 2.480 298 I HA -0.202 3.968 4.170 0.001 0.000 0.251 298 I C 2.227 178.096 176.117 -0.412 0.000 1.124 298 I CA 0.656 61.663 61.300 -0.488 0.000 1.444 298 I CB -0.266 37.118 38.000 -1.027 0.000 1.098 298 I HN 0.046 nan 8.210 nan 0.000 0.428 299 Y N 2.363 122.463 120.300 -0.334 0.000 2.145 299 Y HA -0.243 4.307 4.550 0.001 0.000 0.286 299 Y C 2.455 178.288 175.900 -0.111 0.000 1.145 299 Y CA 1.687 59.678 58.100 -0.181 0.000 1.148 299 Y CB -0.016 38.304 38.460 -0.234 0.000 0.981 299 Y HN -0.054 nan 8.280 nan 0.000 0.507 300 K N 0.428 120.915 120.400 0.146 0.000 1.969 300 K HA -0.243 4.078 4.320 0.001 0.000 0.216 300 K C 2.142 178.759 176.600 0.028 0.000 1.048 300 K CA 2.063 58.436 56.287 0.142 0.000 0.948 300 K CB -0.733 31.933 32.500 0.276 0.000 0.726 300 K HN 0.437 nan 8.250 nan 0.000 0.442 301 I N 1.462 122.044 120.570 0.020 0.000 2.300 301 I HA -0.325 3.845 4.170 0.001 0.000 0.252 301 I C 1.922 177.980 176.117 -0.099 0.000 1.119 301 I CA 1.294 62.528 61.300 -0.111 0.000 1.384 301 I CB 0.054 37.946 38.000 -0.180 0.000 1.062 301 I HN 0.194 nan 8.210 nan 0.000 0.426 302 L N 0.494 121.641 121.223 -0.126 0.000 2.023 302 L HA -0.205 4.135 4.340 0.001 0.000 0.205 302 L C 2.608 179.509 176.870 0.052 0.000 1.073 302 L CA 1.779 56.597 54.840 -0.038 0.000 0.745 302 L CB -0.697 41.292 42.059 -0.116 0.000 0.900 302 L HN 0.335 nan 8.230 nan 0.000 0.435 303 E N 0.438 120.586 120.200 -0.087 0.000 2.058 303 E HA -0.279 4.072 4.350 0.001 0.000 0.194 303 E C 2.307 178.886 176.600 -0.034 0.000 0.997 303 E CA 1.357 57.707 56.400 -0.083 0.000 0.801 303 E CB -0.055 29.546 29.700 -0.166 0.000 0.746 303 E HN 0.216 nan 8.360 nan 0.000 0.450 304 L N 1.877 123.080 121.223 -0.034 0.000 2.021 304 L HA -0.245 4.096 4.340 0.001 0.000 0.215 304 L C 1.892 178.738 176.870 -0.040 0.000 1.074 304 L CA 1.717 56.534 54.840 -0.038 0.000 0.760 304 L CB -0.564 41.458 42.059 -0.063 0.000 0.889 304 L HN 0.234 nan 8.230 nan 0.000 0.433 305 N N -0.408 118.288 118.700 -0.006 0.000 2.370 305 N HA 0.061 4.802 4.740 0.001 0.000 0.198 305 N C 1.132 176.573 175.510 -0.116 0.000 1.156 305 N CA 0.894 53.942 53.050 -0.003 0.000 0.839 305 N CB 0.377 38.933 38.487 0.115 0.000 0.989 305 N HN 0.488 nan 8.380 nan 0.000 0.468 306 G N 0.445 109.174 108.800 -0.118 0.000 2.132 306 G HA2 -0.269 3.692 3.960 0.001 0.000 0.234 306 G HA3 -0.269 3.692 3.960 0.001 0.000 0.234 306 G C -0.454 174.267 174.900 -0.299 0.000 0.989 306 G CA -0.220 44.748 45.100 -0.221 0.000 0.676 306 G HN 0.359 nan 8.290 nan 0.000 0.522 307 Y N 0.350 120.665 120.300 0.025 0.000 2.387 307 Y HA 0.518 5.068 4.550 0.001 0.000 0.330 307 Y C 0.497 176.431 175.900 0.055 0.000 1.133 307 Y CA -0.831 57.319 58.100 0.082 0.000 1.152 307 Y CB 1.249 39.828 38.460 0.198 0.000 1.215 307 Y HN 0.095 nan 8.280 nan 0.000 0.466 308 D N 4.235 124.788 120.400 0.255 0.000 2.338 308 D HA 0.116 4.756 4.640 0.001 0.000 0.255 308 D C -1.950 174.502 176.300 0.255 0.000 1.237 308 D CA -2.127 51.985 54.000 0.186 0.000 0.883 308 D CB 1.304 42.202 40.800 0.164 0.000 1.087 308 D HN 0.235 nan 8.370 nan 0.000 0.485 309 P HA -0.233 nan 4.420 nan 0.000 0.217 309 P C 1.243 178.785 177.300 0.404 0.000 1.162 309 P CA 1.548 64.695 63.100 0.079 0.000 0.901 309 P CB 0.146 31.555 31.700 -0.484 0.000 0.793 310 Q N -2.321 117.765 119.800 0.478 0.000 2.226 310 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 310 Q C 2.034 178.149 176.000 0.192 0.000 0.975 310 Q CA 1.175 57.157 55.803 0.299 0.000 0.866 310 Q CB -0.414 28.411 28.738 0.146 0.000 0.915 310 Q HN 0.254 nan 8.270 nan 0.000 0.440 311 Y N -0.252 120.136 120.300 0.146 0.000 2.206 311 Y HA 0.008 4.558 4.550 0.001 0.000 0.292 311 Y C 2.062 178.065 175.900 0.171 0.000 1.123 311 Y CA 1.275 59.452 58.100 0.128 0.000 1.142 311 Y CB -0.442 38.097 38.460 0.131 0.000 1.006 311 Y HN 0.155 nan 8.280 nan 0.000 0.518 312 A N 0.811 123.840 122.820 0.349 0.000 1.908 312 A HA -0.178 4.142 4.320 0.001 0.000 0.218 312 A C 2.412 180.195 177.584 0.332 0.000 1.181 312 A CA 2.116 54.383 52.037 0.383 0.000 0.627 312 A CB -1.583 17.662 19.000 0.408 0.000 0.818 312 A HN 0.613 nan 8.150 nan 0.000 0.445 313 A N -0.573 122.384 122.820 0.229 0.000 1.917 313 A HA -0.141 4.179 4.320 0.001 0.000 0.219 313 A C 2.454 180.009 177.584 -0.050 0.000 1.182 313 A CA 2.280 54.273 52.037 -0.075 0.000 0.633 313 A CB -0.977 17.868 19.000 -0.259 0.000 0.819 313 A HN 0.469 nan 8.150 nan 0.000 0.448 314 S N -0.985 114.682 115.700 -0.055 0.000 2.382 314 S HA -0.151 4.319 4.470 0.001 0.000 0.228 314 S C 2.015 176.635 174.600 0.033 0.000 1.027 314 S CA 1.398 59.572 58.200 -0.044 0.000 0.991 314 S CB -0.616 62.525 63.200 -0.098 0.000 0.823 314 S HN 0.765 nan 8.310 nan 0.000 0.469 315 V N 0.724 120.574 119.914 -0.108 0.000 2.358 315 V HA -0.128 3.993 4.120 0.001 0.000 0.246 315 V C 1.754 177.869 176.094 0.035 0.000 1.047 315 V CA 1.680 63.819 62.300 -0.269 0.000 1.035 315 V CB -0.767 30.569 31.823 -0.811 0.000 0.658 315 V HN 0.424 nan 8.190 nan 0.000 0.452 316 F N -0.078 119.903 119.950 0.052 0.000 2.095 316 F HA -0.105 4.423 4.527 0.001 0.000 0.298 316 F C 2.198 178.330 175.800 0.553 0.000 1.104 316 F CA 2.436 60.594 58.000 0.263 0.000 1.232 316 F CB -0.652 38.394 39.000 0.076 0.000 0.987 316 F HN 0.263 nan 8.300 nan 0.000 0.475 317 L N 0.191 121.706 121.223 0.487 0.000 2.046 317 L HA -0.046 4.294 4.340 0.001 0.000 0.208 317 L C 2.422 179.475 176.870 0.305 0.000 1.077 317 L CA 2.200 57.315 54.840 0.457 0.000 0.747 317 L CB -1.391 40.794 42.059 0.209 0.000 0.896 317 L HN 0.112 nan 8.230 nan 0.000 0.432 318 G N -1.417 107.524 108.800 0.234 0.000 2.422 318 G HA2 -0.352 3.609 3.960 0.001 0.000 0.218 318 G HA3 -0.352 3.609 3.960 0.001 0.000 0.218 318 G C 1.333 176.300 174.900 0.111 0.000 1.140 318 G CA 0.655 45.713 45.100 -0.070 0.000 0.775 318 G HN 0.666 nan 8.290 nan 0.000 0.545 319 W N 1.809 123.261 121.300 0.253 0.000 2.354 319 W HA 0.104 4.765 4.660 0.001 0.000 0.315 319 W C 2.558 179.187 176.519 0.183 0.000 1.206 319 W CA 2.116 59.617 57.345 0.258 0.000 1.290 319 W CB -0.311 29.250 29.460 0.168 0.000 1.152 319 W HN 0.197 nan 8.180 nan 0.000 0.489 320 A N -0.588 122.276 122.820 0.074 0.000 2.070 320 A HA -0.150 4.170 4.320 0.001 0.000 0.220 320 A C 1.883 179.317 177.584 -0.251 0.000 1.159 320 A CA 2.108 53.944 52.037 -0.334 0.000 0.656 320 A CB -1.114 17.880 19.000 -0.011 0.000 0.800 320 A HN 0.326 nan 8.150 nan 0.000 0.453 321 T N -0.985 113.497 114.554 -0.121 0.000 3.086 321 T HA 0.132 4.482 4.350 0.001 0.000 0.250 321 T C 0.183 174.798 174.700 -0.141 0.000 1.074 321 T CA 0.244 62.269 62.100 -0.125 0.000 0.988 321 T CB -0.180 68.629 68.868 -0.097 0.000 0.988 321 T HN 0.576 nan 8.240 nan 0.000 0.530 322 K N 0.686 121.001 120.400 -0.143 0.000 3.117 322 K HA -0.221 4.100 4.320 0.001 0.000 0.269 322 K C 1.023 177.561 176.600 -0.104 0.000 1.098 322 K CA 0.592 56.827 56.287 -0.088 0.000 0.785 322 K CB -0.963 31.491 32.500 -0.078 0.000 1.242 322 K HN 0.343 nan 8.250 nan 0.000 0.491 323 K N 0.368 120.622 120.400 -0.244 0.000 2.243 323 K HA 0.014 4.335 4.320 0.001 0.000 0.201 323 K C 0.790 177.178 176.600 -0.354 0.000 1.051 323 K CA 0.881 56.920 56.287 -0.413 0.000 0.970 323 K CB 0.160 32.215 32.500 -0.742 0.000 0.755 323 K HN 0.236 nan 8.250 nan 0.000 0.465 324 F N 1.509 121.546 119.950 0.145 0.000 2.730 324 F HA 0.297 4.824 4.527 0.001 0.000 0.295 324 F C 0.782 176.692 175.800 0.184 0.000 1.143 324 F CA -0.487 57.609 58.000 0.161 0.000 1.367 324 F CB 0.190 39.267 39.000 0.127 0.000 0.970 324 F HN -0.039 nan 8.300 nan 0.000 0.514 325 G N 1.969 110.914 108.800 0.242 0.000 2.938 325 G HA2 -0.229 3.732 3.960 0.001 0.000 0.324 325 G HA3 -0.229 3.732 3.960 0.001 0.000 0.324 325 G C 0.701 175.725 174.900 0.207 0.000 0.220 325 G CA 1.249 46.458 45.100 0.182 0.000 1.222 325 G HN 0.659 nan 8.290 nan 0.000 0.274 326 K N 0.182 120.676 120.400 0.157 0.000 3.729 326 K HA -0.206 4.115 4.320 0.001 0.000 0.446 326 K C 1.286 177.962 176.600 0.127 0.000 0.353 326 K CA 1.191 57.554 56.287 0.126 0.000 1.958 326 K CB -0.899 31.676 32.500 0.126 0.000 0.563 326 K HN 0.619 nan 8.250 nan 0.000 0.458 327 R N 2.206 122.795 120.500 0.147 0.000 3.266 327 R HA 0.178 4.518 4.340 0.001 0.000 0.224 327 R C 0.316 176.771 176.300 0.257 0.000 1.525 327 R CA 0.369 56.480 56.100 0.019 0.000 1.364 327 R CB -0.385 29.681 30.300 -0.390 0.000 1.276 327 R HN 0.326 nan 8.270 nan 0.000 0.660 328 N N 0.869 119.730 118.700 0.268 0.000 2.214 328 N HA 0.043 4.784 4.740 0.001 0.000 0.214 328 N C -0.917 174.894 175.510 0.501 0.000 1.132 328 N CA 0.075 53.333 53.050 0.346 0.000 0.856 328 N CB 0.689 39.290 38.487 0.191 0.000 1.020 328 N HN 0.233 nan 8.380 nan 0.000 0.509 329 T N 0.994 115.827 114.554 0.465 0.000 2.861 329 T HA 0.496 4.847 4.350 0.001 0.000 0.287 329 T C -0.360 174.520 174.700 0.299 0.000 1.003 329 T CA -0.384 61.973 62.100 0.427 0.000 0.977 329 T CB 2.259 71.269 68.868 0.236 0.000 0.996 329 T HN 0.001 nan 8.240 nan 0.000 0.448 330 I N 2.501 123.094 120.570 0.038 0.000 2.406 330 I HA 0.414 4.584 4.170 0.001 0.000 0.290 330 I C -1.161 175.007 176.117 0.086 0.000 0.999 330 I CA -0.761 60.461 61.300 -0.129 0.000 1.124 330 I CB 1.527 39.025 38.000 -0.838 0.000 1.289 330 I HN 0.587 nan 8.210 nan 0.000 0.441 331 W N 8.762 130.060 121.300 -0.004 0.000 2.417 331 W HA 0.522 5.182 4.660 0.001 0.000 0.315 331 W C -1.753 174.833 176.519 0.111 0.000 1.045 331 W CA -1.414 55.957 57.345 0.044 0.000 1.221 331 W CB 0.924 30.401 29.460 0.029 0.000 1.309 331 W HN 0.221 nan 8.180 nan 0.000 0.453 332 L N 8.710 130.225 121.223 0.487 0.000 2.283 332 L HA 0.284 4.625 4.340 0.001 0.000 0.281 332 L C -0.467 176.548 176.870 0.241 0.000 1.033 332 L CA -0.789 54.183 54.840 0.220 0.000 0.848 332 L CB 0.149 42.274 42.059 0.111 0.000 1.226 332 L HN 0.274 nan 8.230 nan 0.000 0.429 333 F N 2.994 122.797 119.950 -0.244 0.000 2.404 333 F HA 0.832 5.359 4.527 0.001 0.000 0.339 333 F C 0.526 176.278 175.800 -0.081 0.000 1.105 333 F CA -0.078 57.777 58.000 -0.243 0.000 1.087 333 F CB 1.565 40.104 39.000 -0.769 0.000 1.143 333 F HN 0.459 nan 8.300 nan 0.000 0.491 334 G N 4.533 112.839 108.800 -0.823 0.000 2.356 334 G HA2 0.251 4.211 3.960 0.001 0.000 0.300 334 G HA3 0.251 4.211 3.960 0.001 0.000 0.300 334 G C -3.363 171.305 174.900 -0.387 0.000 1.331 334 G CA -1.116 43.592 45.100 -0.653 0.000 0.905 334 G HN 0.493 nan 8.290 nan 0.000 0.587 335 P HA 0.373 nan 4.420 nan 0.000 0.272 335 P C 1.086 178.330 177.300 -0.094 0.000 1.254 335 P CA 0.805 63.814 63.100 -0.153 0.000 0.795 335 P CB 0.635 32.258 31.700 -0.128 0.000 1.022 336 A N 0.321 123.108 122.820 -0.055 0.000 2.067 336 A HA -0.079 4.242 4.320 0.001 0.000 0.219 336 A C 1.452 179.014 177.584 -0.036 0.000 1.158 336 A CA 1.826 53.849 52.037 -0.022 0.000 0.661 336 A CB -1.176 17.822 19.000 -0.004 0.000 0.801 336 A HN 0.530 nan 8.150 nan 0.000 0.452 337 T N -1.431 113.080 114.554 -0.072 0.000 3.266 337 T HA 0.163 4.514 4.350 0.001 0.000 0.278 337 T C 1.047 175.665 174.700 -0.136 0.000 1.010 337 T CA 0.608 62.648 62.100 -0.100 0.000 0.909 337 T CB 0.237 69.030 68.868 -0.126 0.000 1.122 337 T HN 0.335 nan 8.240 nan 0.000 0.536 338 T N 0.626 115.104 114.554 -0.126 0.000 3.107 338 T HA 0.345 4.696 4.350 0.001 0.000 0.249 338 T C 1.721 176.318 174.700 -0.172 0.000 1.096 338 T CA 0.994 63.001 62.100 -0.156 0.000 1.012 338 T CB -0.422 68.364 68.868 -0.137 0.000 0.977 338 T HN 0.589 nan 8.240 nan 0.000 0.527 339 G N 2.207 110.922 108.800 -0.141 0.000 2.159 339 G HA2 -0.315 3.646 3.960 0.001 0.000 0.256 339 G HA3 -0.315 3.646 3.960 0.001 0.000 0.256 339 G C 0.942 175.777 174.900 -0.107 0.000 0.977 339 G CA 0.819 45.839 45.100 -0.133 0.000 0.652 339 G HN 0.653 nan 8.290 nan 0.000 0.531 340 K N -0.757 119.600 120.400 -0.072 0.000 2.025 340 K HA -0.039 4.282 4.320 0.001 0.000 0.207 340 K C 2.031 178.610 176.600 -0.035 0.000 1.049 340 K CA 1.812 58.073 56.287 -0.043 0.000 0.933 340 K CB -0.699 31.816 32.500 0.025 0.000 0.714 340 K HN 0.200 nan 8.250 nan 0.000 0.438 341 T N 1.376 115.946 114.554 0.026 0.000 2.915 341 T HA -0.118 4.233 4.350 0.001 0.000 0.269 341 T C 1.661 176.317 174.700 -0.072 0.000 1.071 341 T CA 1.477 63.618 62.100 0.069 0.000 1.132 341 T CB -0.372 68.609 68.868 0.189 0.000 0.878 341 T HN 0.494 nan 8.240 nan 0.000 0.479 342 N N 0.367 119.029 118.700 -0.064 0.000 2.142 342 N HA -0.019 4.722 4.740 0.001 0.000 0.186 342 N C 1.833 177.249 175.510 -0.158 0.000 1.023 342 N CA 0.799 53.803 53.050 -0.076 0.000 0.852 342 N CB -0.067 38.404 38.487 -0.027 0.000 0.998 342 N HN 0.309 nan 8.380 nan 0.000 0.424 343 I N 0.793 121.249 120.570 -0.191 0.000 2.193 343 I HA -0.183 3.988 4.170 0.001 0.000 0.240 343 I C 2.520 178.452 176.117 -0.308 0.000 1.084 343 I CA 0.848 62.004 61.300 -0.241 0.000 1.365 343 I CB -0.396 37.443 38.000 -0.269 0.000 1.064 343 I HN 0.201 nan 8.210 nan 0.000 0.410 344 A N 0.345 122.920 122.820 -0.408 0.000 1.892 344 A HA -0.317 4.004 4.320 0.001 0.000 0.218 344 A C 2.283 179.254 177.584 -1.022 0.000 1.188 344 A CA 2.294 53.910 52.037 -0.703 0.000 0.631 344 A CB -0.786 17.647 19.000 -0.946 0.000 0.822 344 A HN 0.523 nan 8.150 nan 0.000 0.447 345 E N -0.423 119.127 120.200 -1.083 0.000 2.106 345 E HA -0.089 4.262 4.350 0.001 0.000 0.192 345 E C 2.139 178.359 176.600 -0.634 0.000 0.984 345 E CA 0.933 56.722 56.400 -1.019 0.000 0.806 345 E CB -0.255 29.113 29.700 -0.553 0.000 0.750 345 E HN 0.552 nan 8.360 nan 0.000 0.458 346 A N 0.997 123.607 122.820 -0.349 0.000 1.933 346 A HA -0.161 4.160 4.320 0.001 0.000 0.218 346 A C 2.119 179.641 177.584 -0.104 0.000 1.175 346 A CA 1.254 53.199 52.037 -0.154 0.000 0.628 346 A CB -0.554 18.390 19.000 -0.093 0.000 0.814 346 A HN 0.322 nan 8.150 nan 0.000 0.444 347 I N -0.381 120.113 120.570 -0.127 0.000 2.202 347 I HA -0.242 3.929 4.170 0.001 0.000 0.242 347 I C 2.973 179.072 176.117 -0.030 0.000 1.091 347 I CA 1.017 62.327 61.300 0.016 0.000 1.368 347 I CB -0.432 37.649 38.000 0.136 0.000 1.058 347 I HN 0.344 nan 8.210 nan 0.000 0.410 348 A N 0.150 122.835 122.820 -0.225 0.000 1.933 348 A HA -0.244 4.076 4.320 0.001 0.000 0.218 348 A C 2.051 179.530 177.584 -0.174 0.000 1.175 348 A CA 1.669 53.521 52.037 -0.307 0.000 0.628 348 A CB -1.172 17.396 19.000 -0.719 0.000 0.814 348 A HN 0.526 nan 8.150 nan 0.000 0.444 349 H N -1.586 117.362 119.070 -0.202 0.000 2.529 349 H HA -0.004 4.553 4.556 0.001 0.000 0.277 349 H C 1.802 177.132 175.328 0.004 0.000 0.999 349 H CA 0.806 56.828 56.048 -0.044 0.000 1.256 349 H CB 0.219 29.965 29.762 -0.027 0.000 1.402 349 H HN 0.467 nan 8.280 nan 0.000 0.566 350 T N 0.382 115.007 114.554 0.119 0.000 2.951 350 T HA -0.015 4.336 4.350 0.001 0.000 0.268 350 T C 0.950 175.690 174.700 0.066 0.000 1.073 350 T CA 0.271 62.423 62.100 0.088 0.000 1.134 350 T CB 0.133 69.056 68.868 0.091 0.000 0.884 350 T HN -0.013 nan 8.240 nan 0.000 0.479 351 V N 2.247 122.207 119.914 0.078 0.000 2.785 351 V HA 0.183 4.303 4.120 0.001 0.000 0.300 351 V C -1.503 174.554 176.094 -0.062 0.000 1.062 351 V CA -1.848 60.476 62.300 0.040 0.000 1.029 351 V CB 1.879 33.772 31.823 0.116 0.000 1.024 351 V HN 0.111 nan 8.190 nan 0.000 0.477 352 P HA -0.012 nan 4.420 nan 0.000 0.217 352 P C -0.587 176.355 177.300 -0.597 0.000 1.150 352 P CA 1.291 64.108 63.100 -0.472 0.000 0.832 352 P CB 0.149 31.515 31.700 -0.556 0.000 0.787 353 F N -1.377 118.556 119.950 -0.028 0.000 2.539 353 F HA 0.427 4.954 4.527 0.001 0.000 0.318 353 F C -0.294 175.585 175.800 0.132 0.000 1.135 353 F CA -1.182 56.823 58.000 0.009 0.000 0.915 353 F CB 1.376 40.355 39.000 -0.034 0.000 1.176 353 F HN -0.155 nan 8.300 nan 0.000 0.440 354 Y N 0.378 120.808 120.300 0.217 0.000 2.553 354 Y HA 0.956 5.507 4.550 0.001 0.000 0.347 354 Y C -0.624 175.406 175.900 0.216 0.000 1.019 354 Y CA -1.928 56.305 58.100 0.222 0.000 1.032 354 Y CB 1.632 40.237 38.460 0.242 0.000 1.284 354 Y HN 0.708 nan 8.280 nan 0.000 0.466 355 G N 0.546 109.570 108.800 0.374 0.000 2.420 355 G HA2 0.516 4.477 3.960 0.001 0.000 0.331 355 G HA3 0.516 4.477 3.960 0.001 0.000 0.331 355 G C -1.767 173.358 174.900 0.374 0.000 1.168 355 G CA -0.840 44.394 45.100 0.222 0.000 0.936 355 G HN 0.894 nan 8.290 nan 0.000 0.479 356 C N 1.458 120.877 119.300 0.198 0.000 2.319 356 C HA 0.466 4.927 4.460 0.001 0.000 0.323 356 C C 0.574 175.551 174.990 -0.020 0.000 1.277 356 C CA -0.607 58.488 59.018 0.129 0.000 1.517 356 C CB 0.545 28.326 27.740 0.069 0.000 2.206 356 C HN 0.598 nan 8.230 nan 0.000 0.486 357 V N 7.410 127.275 119.914 -0.082 0.000 2.381 357 V HA 0.278 4.398 4.120 0.001 0.000 0.257 357 V C 0.984 176.856 176.094 -0.370 0.000 1.057 357 V CA 1.397 63.543 62.300 -0.257 0.000 1.013 357 V CB -0.298 31.317 31.823 -0.346 0.000 1.069 357 V HN 1.112 nan 8.190 nan 0.000 0.484 358 N N 5.157 123.667 118.700 -0.317 0.000 2.014 358 N HA -0.188 4.553 4.740 0.001 0.000 0.194 358 N C 1.411 176.817 175.510 -0.174 0.000 1.083 358 N CA 1.801 54.705 53.050 -0.244 0.000 0.870 358 N CB -0.609 37.758 38.487 -0.199 0.000 1.061 358 N HN 1.074 nan 8.380 nan 0.000 0.427 359 W N -1.467 119.620 121.300 -0.356 0.000 1.266 359 W HA -0.227 4.434 4.660 0.001 0.000 0.245 359 W C 1.679 178.078 176.519 -0.199 0.000 1.005 359 W CA 1.527 58.682 57.345 -0.317 0.000 0.396 359 W CB -1.754 27.475 29.460 -0.384 0.000 2.016 359 W HN 0.619 nan 8.180 nan 0.000 1.120 360 T N -0.483 114.062 114.554 -0.015 0.000 2.985 360 T HA -0.056 4.294 4.350 0.001 0.000 0.266 360 T C 0.855 175.540 174.700 -0.026 0.000 1.076 360 T CA 1.847 63.942 62.100 -0.008 0.000 1.135 360 T CB -0.304 68.546 68.868 -0.030 0.000 0.890 360 T HN 0.311 nan 8.240 nan 0.000 0.480 361 N N 0.772 119.424 118.700 -0.080 0.000 3.131 361 N HA 0.061 4.802 4.740 0.001 0.000 0.312 361 N C 0.885 176.290 175.510 -0.175 0.000 1.433 361 N CA -0.260 52.751 53.050 -0.065 0.000 1.141 361 N CB 0.147 38.628 38.487 -0.009 0.000 1.431 361 N HN 0.209 nan 8.380 nan 0.000 0.523 362 E N 0.400 120.514 120.200 -0.144 0.000 2.324 362 E HA -0.289 4.061 4.350 0.001 0.000 0.205 362 E C 1.694 178.124 176.600 -0.284 0.000 1.031 362 E CA 1.473 57.763 56.400 -0.183 0.000 0.836 362 E CB -0.354 29.346 29.700 0.000 0.000 0.742 362 E HN 0.796 nan 8.360 nan 0.000 0.491 363 N N 0.402 118.916 118.700 -0.311 0.000 2.083 363 N HA -0.111 4.629 4.740 0.001 0.000 0.190 363 N C 0.971 176.054 175.510 -0.711 0.000 1.047 363 N CA 1.503 54.198 53.050 -0.592 0.000 0.845 363 N CB -0.405 37.595 38.487 -0.811 0.000 1.025 363 N HN 0.037 nan 8.380 nan 0.000 0.428 364 F N -0.397 119.432 119.950 -0.201 0.000 2.471 364 F HA 0.454 4.981 4.527 0.001 0.000 0.318 364 F C -2.213 173.369 175.800 -0.364 0.000 1.308 364 F CA -2.363 55.513 58.000 -0.208 0.000 1.162 364 F CB 1.730 40.657 39.000 -0.122 0.000 1.383 364 F HN 0.071 nan 8.300 nan 0.000 0.552 365 P HA -0.112 nan 4.420 nan 0.000 0.225 365 P C 0.527 177.259 177.300 -0.945 0.000 1.148 365 P CA 1.428 63.928 63.100 -1.000 0.000 0.779 365 P CB -0.091 30.420 31.700 -1.982 0.000 0.780 366 F N -0.547 119.273 119.950 -0.218 0.000 2.684 366 F HA 0.165 4.693 4.527 0.001 0.000 0.298 366 F C 1.815 177.578 175.800 -0.062 0.000 1.120 366 F CA -0.474 57.455 58.000 -0.118 0.000 1.332 366 F CB -0.719 38.233 39.000 -0.080 0.000 0.986 366 F HN -0.030 nan 8.300 nan 0.000 0.524 367 N N 0.390 119.101 118.700 0.019 0.000 2.289 367 N HA -0.231 4.510 4.740 0.001 0.000 0.184 367 N C 0.832 176.332 175.510 -0.016 0.000 1.016 367 N CA 1.617 54.660 53.050 -0.012 0.000 0.872 367 N CB -0.228 38.208 38.487 -0.084 0.000 0.973 367 N HN 0.293 nan 8.380 nan 0.000 0.433 368 D N -0.633 119.761 120.400 -0.009 0.000 2.388 368 D HA 0.202 4.842 4.640 0.001 0.000 0.221 368 D C -0.011 176.317 176.300 0.047 0.000 1.133 368 D CA -0.260 53.737 54.000 -0.005 0.000 0.831 368 D CB -0.186 40.595 40.800 -0.033 0.000 0.962 368 D HN 0.271 nan 8.370 nan 0.000 0.502 369 C N 0.189 119.543 119.300 0.090 0.000 2.974 369 C HA 0.341 4.801 4.460 0.001 0.000 0.282 369 C C 0.478 175.512 174.990 0.074 0.000 1.292 369 C CA -0.583 58.510 59.018 0.124 0.000 1.710 369 C CB -0.843 27.024 27.740 0.212 0.000 2.036 369 C HN 0.044 nan 8.230 nan 0.000 0.629 370 V N 2.225 122.160 119.914 0.035 0.000 2.546 370 V HA 0.253 4.374 4.120 0.001 0.000 0.284 370 V C 0.110 176.191 176.094 -0.022 0.000 1.050 370 V CA 0.145 62.446 62.300 0.002 0.000 0.981 370 V CB 0.654 32.467 31.823 -0.017 0.000 0.990 370 V HN 0.491 nan 8.190 nan 0.000 0.474 371 D N 2.413 122.789 120.400 -0.040 0.000 2.697 371 D HA -0.133 4.507 4.640 0.001 0.000 0.238 371 D C 0.113 176.369 176.300 -0.072 0.000 1.152 371 D CA 0.901 54.850 54.000 -0.086 0.000 0.666 371 D CB -0.478 40.228 40.800 -0.156 0.000 1.037 371 D HN 0.501 nan 8.370 nan 0.000 0.423 372 K N -0.373 120.038 120.400 0.018 0.000 2.295 372 K HA 0.507 4.828 4.320 0.001 0.000 0.239 372 K C 1.537 178.201 176.600 0.107 0.000 0.991 372 K CA -0.822 55.528 56.287 0.105 0.000 0.845 372 K CB 0.950 33.546 32.500 0.160 0.000 1.197 372 K HN -0.024 nan 8.250 nan 0.000 0.441 373 M N 0.031 119.728 119.600 0.161 0.000 2.510 373 M HA 0.099 4.580 4.480 0.001 0.000 0.256 373 M C 0.015 176.370 176.300 0.092 0.000 1.132 373 M CA 0.336 55.702 55.300 0.110 0.000 1.105 373 M CB 0.606 33.289 32.600 0.138 0.000 1.375 373 M HN 0.109 nan 8.290 nan 0.000 0.477 374 V N 0.439 120.468 119.914 0.190 0.000 3.012 374 V HA 0.458 4.579 4.120 0.001 0.000 0.307 374 V C -1.106 175.199 176.094 0.353 0.000 1.166 374 V CA -0.841 61.600 62.300 0.235 0.000 0.974 374 V CB 3.199 35.184 31.823 0.271 0.000 1.040 374 V HN 0.032 nan 8.190 nan 0.000 0.428 375 I N 2.754 123.563 120.570 0.399 0.000 2.418 375 I HA 0.358 4.529 4.170 0.001 0.000 0.287 375 I C -1.469 174.997 176.117 0.582 0.000 1.008 375 I CA -0.320 61.253 61.300 0.456 0.000 1.104 375 I CB 1.747 39.981 38.000 0.390 0.000 1.264 375 I HN 0.717 nan 8.210 nan 0.000 0.438 376 W N 8.366 129.879 121.300 0.355 0.000 2.329 376 W HA 0.285 4.946 4.660 0.001 0.000 0.312 376 W C -1.327 175.393 176.519 0.335 0.000 1.054 376 W CA -1.913 55.618 57.345 0.310 0.000 1.245 376 W CB 0.994 30.559 29.460 0.175 0.000 1.255 376 W HN 0.467 nan 8.180 nan 0.000 0.436 377 W N 8.054 129.626 121.300 0.453 0.000 2.292 377 W HA 0.205 4.866 4.660 0.001 0.000 0.352 377 W C 1.426 178.007 176.519 0.103 0.000 0.962 377 W CA -0.088 57.386 57.345 0.215 0.000 1.496 377 W CB 0.519 30.128 29.460 0.248 0.000 1.381 377 W HN 0.617 nan 8.180 nan 0.000 0.363 378 E N 2.586 122.700 120.200 -0.143 0.000 2.170 378 E HA -0.070 4.281 4.350 0.001 0.000 0.191 378 E C 0.289 176.960 176.600 0.117 0.000 0.981 378 E CA 1.045 57.353 56.400 -0.153 0.000 0.830 378 E CB 0.446 29.620 29.700 -0.876 0.000 0.775 378 E HN 0.650 nan 8.360 nan 0.000 0.470 379 E N -2.327 117.874 120.200 0.001 0.000 2.422 379 E HA 0.497 4.848 4.350 0.001 0.000 0.280 379 E C -0.243 176.284 176.600 -0.122 0.000 1.091 379 E CA -0.742 55.714 56.400 0.094 0.000 0.849 379 E CB 1.136 30.843 29.700 0.012 0.000 1.353 379 E HN 0.131 nan 8.360 nan 0.000 0.449 380 G N -0.818 108.000 108.800 0.029 0.000 2.549 380 G HA2 0.397 4.358 3.960 0.001 0.000 0.404 380 G HA3 0.397 4.358 3.960 0.001 0.000 0.404 380 G C -0.982 173.922 174.900 0.006 0.000 1.292 380 G CA -0.087 44.922 45.100 -0.152 0.000 0.935 380 G HN 1.082 nan 8.290 nan 0.000 0.512 381 K N -0.875 119.298 120.400 -0.379 0.000 2.501 381 K HA 0.849 5.170 4.320 0.001 0.000 0.252 381 K C 0.271 176.415 176.600 -0.760 0.000 0.934 381 K CA 0.022 56.103 56.287 -0.342 0.000 0.797 381 K CB 1.304 33.675 32.500 -0.216 0.000 1.270 381 K HN 1.016 nan 8.250 nan 0.000 0.431 382 M N 1.130 120.415 119.600 -0.525 0.000 2.240 382 M HA 0.285 4.766 4.480 0.001 0.000 0.317 382 M C 0.918 177.221 176.300 0.005 0.000 1.087 382 M CA 0.317 55.488 55.300 -0.215 0.000 1.176 382 M CB 1.102 33.756 32.600 0.091 0.000 1.439 382 M HN 0.805 nan 8.290 nan 0.000 0.452 383 T N -0.466 114.259 114.554 0.284 0.000 2.916 383 T HA 0.627 4.978 4.350 0.001 0.000 0.292 383 T C 0.710 175.496 174.700 0.144 0.000 1.064 383 T CA -0.222 61.985 62.100 0.180 0.000 1.011 383 T CB 1.534 70.544 68.868 0.236 0.000 1.152 383 T HN 0.662 nan 8.240 nan 0.000 0.510 384 A N 1.914 124.790 122.820 0.094 0.000 1.986 384 A HA 0.073 4.394 4.320 0.001 0.000 0.220 384 A C 2.412 180.035 177.584 0.064 0.000 1.171 384 A CA 2.556 54.642 52.037 0.081 0.000 0.640 384 A CB -1.349 17.702 19.000 0.084 0.000 0.811 384 A HN 1.142 nan 8.150 nan 0.000 0.451 385 K N -1.032 119.411 120.400 0.071 0.000 2.296 385 K HA 0.301 4.622 4.320 0.001 0.000 0.200 385 K C 1.669 178.304 176.600 0.058 0.000 1.048 385 K CA 1.424 57.739 56.287 0.046 0.000 0.966 385 K CB -0.680 31.833 32.500 0.021 0.000 0.754 385 K HN 0.361 nan 8.250 nan 0.000 0.466 386 V N -0.619 119.369 119.914 0.122 0.000 3.523 386 V HA -0.010 4.111 4.120 0.001 0.000 0.255 386 V C 2.140 178.359 176.094 0.208 0.000 1.226 386 V CA 0.685 63.094 62.300 0.182 0.000 1.092 386 V CB 0.949 32.915 31.823 0.238 0.000 0.817 386 V HN 0.348 nan 8.190 nan 0.000 0.458 387 V N 0.802 120.792 119.914 0.128 0.000 2.324 387 V HA -0.340 3.781 4.120 0.001 0.000 0.250 387 V C 2.369 178.432 176.094 -0.052 0.000 1.060 387 V CA 2.990 65.295 62.300 0.008 0.000 1.042 387 V CB -0.069 31.603 31.823 -0.252 0.000 0.650 387 V HN 0.765 nan 8.190 nan 0.000 0.450 388 E N -0.680 119.486 120.200 -0.057 0.000 2.077 388 E HA -0.200 4.151 4.350 0.001 0.000 0.193 388 E C 2.285 178.860 176.600 -0.041 0.000 0.989 388 E CA 1.676 58.045 56.400 -0.051 0.000 0.800 388 E CB -0.185 29.498 29.700 -0.028 0.000 0.746 388 E HN 0.689 nan 8.360 nan 0.000 0.452 389 S N 0.183 115.867 115.700 -0.027 0.000 2.368 389 S HA -0.097 4.374 4.470 0.001 0.000 0.224 389 S C 2.000 176.482 174.600 -0.196 0.000 1.029 389 S CA 0.829 58.965 58.200 -0.107 0.000 0.988 389 S CB -0.185 62.963 63.200 -0.086 0.000 0.838 389 S HN 0.478 nan 8.310 nan 0.000 0.462 390 A N 2.023 124.819 122.820 -0.040 0.000 1.908 390 A HA -0.173 4.148 4.320 0.001 0.000 0.218 390 A C 2.026 179.613 177.584 0.005 0.000 1.181 390 A CA 1.532 53.610 52.037 0.068 0.000 0.627 390 A CB -0.461 18.775 19.000 0.393 0.000 0.818 390 A HN 0.438 nan 8.150 nan 0.000 0.445 391 K N -0.459 119.930 120.400 -0.018 0.000 2.147 391 K HA -0.058 4.263 4.320 0.001 0.000 0.205 391 K C 2.296 178.878 176.600 -0.030 0.000 1.049 391 K CA 1.042 57.313 56.287 -0.027 0.000 0.936 391 K CB -0.302 32.174 32.500 -0.041 0.000 0.722 391 K HN 0.470 nan 8.250 nan 0.000 0.446 392 A N 1.610 124.395 122.820 -0.058 0.000 1.873 392 A HA -0.114 4.207 4.320 0.001 0.000 0.215 392 A C 2.129 179.680 177.584 -0.056 0.000 1.186 392 A CA 1.124 53.127 52.037 -0.056 0.000 0.616 392 A CB -0.494 18.461 19.000 -0.075 0.000 0.823 392 A HN 0.138 nan 8.150 nan 0.000 0.442 393 I N -0.341 120.164 120.570 -0.107 0.000 2.142 393 I HA -0.250 3.921 4.170 0.001 0.000 0.240 393 I C 2.372 178.507 176.117 0.030 0.000 1.078 393 I CA 1.168 62.423 61.300 -0.075 0.000 1.343 393 I CB -0.484 37.399 38.000 -0.195 0.000 1.046 393 I HN 0.246 nan 8.210 nan 0.000 0.405 394 L N 0.659 121.912 121.223 0.050 0.000 2.127 394 L HA -0.171 4.169 4.340 0.001 0.000 0.211 394 L C 2.407 179.329 176.870 0.087 0.000 1.089 394 L CA 1.553 56.448 54.840 0.092 0.000 0.757 394 L CB -0.858 41.232 42.059 0.051 0.000 0.899 394 L HN 0.373 nan 8.230 nan 0.000 0.434 395 G N -1.614 107.216 108.800 0.050 0.000 2.880 395 G HA2 0.223 4.184 3.960 0.001 0.000 0.209 395 G HA3 0.223 4.184 3.960 0.001 0.000 0.209 395 G C 1.113 176.050 174.900 0.061 0.000 1.157 395 G CA 0.417 45.550 45.100 0.055 0.000 0.779 395 G HN 0.501 nan 8.290 nan 0.000 0.539 396 G N -0.471 108.361 108.800 0.052 0.000 2.248 396 G HA2 -0.173 3.788 3.960 0.001 0.000 0.263 396 G HA3 -0.173 3.788 3.960 0.001 0.000 0.263 396 G C 0.072 174.984 174.900 0.019 0.000 1.082 396 G CA 0.205 45.330 45.100 0.040 0.000 0.863 396 G HN 0.628 nan 8.290 nan 0.000 0.495 397 S N -0.167 115.534 115.700 0.003 0.000 2.482 397 S HA 0.534 5.005 4.470 0.001 0.000 0.303 397 S C 0.364 174.952 174.600 -0.022 0.000 1.091 397 S CA -0.922 57.274 58.200 -0.006 0.000 1.057 397 S CB 1.408 64.603 63.200 -0.008 0.000 1.031 397 S HN 0.485 nan 8.310 nan 0.000 0.485 398 K N 1.876 122.264 120.400 -0.020 0.000 2.451 398 K HA 0.339 4.660 4.320 0.001 0.000 0.280 398 K C -0.642 175.938 176.600 -0.033 0.000 1.020 398 K CA -0.079 56.192 56.287 -0.026 0.000 1.008 398 K CB 0.170 32.657 32.500 -0.020 0.000 0.917 398 K HN 0.269 nan 8.250 nan 0.000 0.478 399 V N 0.881 120.768 119.914 -0.045 0.000 3.049 399 V HA 0.676 4.797 4.120 0.001 0.000 0.309 399 V C -0.274 175.796 176.094 -0.042 0.000 1.148 399 V CA -1.241 61.030 62.300 -0.050 0.000 0.990 399 V CB 1.756 33.530 31.823 -0.082 0.000 1.039 399 V HN 0.859 nan 8.190 nan 0.000 0.430 400 R N 0.877 121.359 120.500 -0.029 0.000 2.393 400 R HA 0.819 5.160 4.340 0.001 0.000 0.310 400 R C -0.938 175.358 176.300 -0.006 0.000 0.968 400 R CA -0.523 55.568 56.100 -0.015 0.000 0.867 400 R CB 1.485 31.780 30.300 -0.008 0.000 1.124 400 R HN 0.747 nan 8.270 nan 0.000 0.450 401 V N 2.449 122.370 119.914 0.012 0.000 2.277 401 V HA 0.334 4.455 4.120 0.001 0.000 0.269 401 V C 0.676 176.814 176.094 0.074 0.000 1.036 401 V CA -0.598 61.730 62.300 0.046 0.000 0.821 401 V CB 0.626 32.499 31.823 0.082 0.000 1.052 401 V HN 1.082 nan 8.190 nan 0.000 0.462 402 D N 3.391 123.827 120.400 0.060 0.000 2.520 402 D HA 0.408 5.048 4.640 0.001 0.000 0.243 402 D C 0.569 176.953 176.300 0.141 0.000 1.160 402 D CA 0.787 54.829 54.000 0.071 0.000 0.877 402 D CB 0.611 41.436 40.800 0.042 0.000 1.150 402 D HN 0.945 nan 8.370 nan 0.000 0.494 403 Q N 2.260 122.148 119.800 0.147 0.000 2.628 403 Q HA 0.418 4.759 4.340 0.001 0.000 0.397 403 Q C 1.117 177.213 176.000 0.160 0.000 0.916 403 Q CA -0.430 55.520 55.803 0.245 0.000 1.071 403 Q CB -0.121 28.669 28.738 0.088 0.000 1.367 403 Q HN 0.598 nan 8.270 nan 0.000 0.404 404 K N -0.734 119.746 120.400 0.134 0.000 2.262 404 K HA -0.255 4.066 4.320 0.001 0.000 0.128 404 K C 1.627 178.258 176.600 0.050 0.000 1.418 404 K CA 1.164 57.500 56.287 0.081 0.000 0.647 404 K CB -1.737 30.819 32.500 0.092 0.000 0.516 404 K HN 0.880 nan 8.250 nan 0.000 0.989 405 C N 1.636 120.958 119.300 0.038 0.000 2.328 405 C HA -0.274 4.186 4.460 0.001 0.000 0.276 405 C C 2.790 177.786 174.990 0.010 0.000 1.173 405 C CA 4.500 63.530 59.018 0.019 0.000 1.774 405 C CB -1.392 26.357 27.740 0.015 0.000 2.009 405 C HN 0.776 nan 8.230 nan 0.000 0.436 406 K N -0.699 119.703 120.400 0.003 0.000 2.008 406 K HA -0.196 4.125 4.320 0.001 0.000 0.233 406 K C 0.914 177.505 176.600 -0.016 0.000 0.945 406 K CA 2.547 58.823 56.287 -0.018 0.000 1.024 406 K CB -1.474 30.999 32.500 -0.045 0.000 0.687 406 K HN 0.853 nan 8.250 nan 0.000 0.545 407 S N -2.458 113.233 115.700 -0.015 0.000 2.560 407 S HA 0.405 4.876 4.470 0.001 0.000 0.283 407 S C -1.130 173.470 174.600 -0.000 0.000 1.141 407 S CA -0.147 58.046 58.200 -0.012 0.000 0.902 407 S CB 1.894 65.079 63.200 -0.025 0.000 1.104 407 S HN 0.793 nan 8.310 nan 0.000 0.454 408 S N 2.379 118.082 115.700 0.006 0.000 2.405 408 S HA 0.586 5.057 4.470 0.001 0.000 0.291 408 S C 0.332 174.934 174.600 0.004 0.000 1.137 408 S CA -0.477 57.732 58.200 0.015 0.000 1.061 408 S CB -0.355 62.853 63.200 0.013 0.000 1.001 408 S HN 0.900 nan 8.310 nan 0.000 0.507 409 A N 4.458 127.282 122.820 0.007 0.000 2.388 409 A HA 0.406 4.727 4.320 0.001 0.000 0.257 409 A C 0.152 177.734 177.584 -0.004 0.000 1.095 409 A CA -0.420 51.615 52.037 -0.003 0.000 0.791 409 A CB 0.347 19.346 19.000 -0.001 0.000 1.029 409 A HN 0.844 nan 8.150 nan 0.000 0.489 410 Q N 1.650 121.442 119.800 -0.013 0.000 2.333 410 Q HA 0.565 4.905 4.340 0.001 0.000 0.265 410 Q C -1.456 174.531 176.000 -0.021 0.000 0.989 410 Q CA -0.332 55.459 55.803 -0.018 0.000 0.842 410 Q CB 0.851 29.576 28.738 -0.021 0.000 1.262 410 Q HN 0.709 nan 8.270 nan 0.000 0.451 411 I N 4.051 124.605 120.570 -0.027 0.000 2.307 411 I HA 0.228 4.399 4.170 0.001 0.000 0.289 411 I C -0.152 175.948 176.117 -0.029 0.000 1.021 411 I CA -0.645 60.639 61.300 -0.027 0.000 1.224 411 I CB 1.074 39.048 38.000 -0.044 0.000 1.376 411 I HN 0.503 nan 8.210 nan 0.000 0.470 412 D N 7.935 128.322 120.400 -0.021 0.000 2.354 412 D HA 0.224 4.864 4.640 0.001 0.000 0.247 412 D C -2.276 174.016 176.300 -0.014 0.000 1.138 412 D CA -1.212 52.775 54.000 -0.021 0.000 0.958 412 D CB 0.802 41.588 40.800 -0.023 0.000 1.144 412 D HN 0.173 nan 8.370 nan 0.000 0.458 413 P HA -0.021 nan 4.420 nan 0.000 0.257 413 P C -0.875 176.419 177.300 -0.010 0.000 1.162 413 P CA 0.719 63.814 63.100 -0.008 0.000 0.762 413 P CB 0.276 31.970 31.700 -0.010 0.000 0.753 414 T N 5.443 120.002 114.554 0.008 0.000 3.011 414 T HA 0.354 4.704 4.350 0.001 0.000 0.303 414 T C -2.740 171.973 174.700 0.021 0.000 0.997 414 T CA -1.758 60.349 62.100 0.010 0.000 1.007 414 T CB 1.419 70.323 68.868 0.059 0.000 1.017 414 T HN 0.037 nan 8.240 nan 0.000 0.443 415 P HA 0.179 nan 4.420 nan 0.000 0.261 415 P C -0.805 176.635 177.300 0.234 0.000 1.183 415 P CA -0.159 62.802 63.100 -0.233 0.000 0.761 415 P CB 0.394 31.474 31.700 -1.033 0.000 0.785 416 V N 6.052 126.307 119.914 0.568 0.000 2.513 416 V HA 0.440 4.560 4.120 0.001 0.000 0.299 416 V C 0.231 176.745 176.094 0.700 0.000 1.035 416 V CA -0.637 62.023 62.300 0.599 0.000 0.889 416 V CB 1.873 33.955 31.823 0.431 0.000 0.988 416 V HN 0.460 nan 8.190 nan 0.000 0.440 417 I N 4.953 125.869 120.570 0.578 0.000 2.436 417 I HA 0.617 4.788 4.170 0.001 0.000 0.289 417 I C -0.944 175.416 176.117 0.405 0.000 1.010 417 I CA -0.462 61.019 61.300 0.302 0.000 1.098 417 I CB 1.693 39.742 38.000 0.082 0.000 1.266 417 I HN 0.370 nan 8.210 nan 0.000 0.434 418 V N 5.741 125.829 119.914 0.291 0.000 2.547 418 V HA 0.532 4.653 4.120 0.001 0.000 0.299 418 V C -0.045 176.289 176.094 0.401 0.000 1.040 418 V CA -0.347 62.133 62.300 0.300 0.000 0.913 418 V CB 1.875 33.601 31.823 -0.161 0.000 0.992 418 V HN 0.751 nan 8.190 nan 0.000 0.449 419 T N 3.384 118.238 114.554 0.500 0.000 2.890 419 T HA 0.666 5.016 4.350 0.001 0.000 0.295 419 T C -0.585 174.396 174.700 0.468 0.000 0.993 419 T CA -0.352 62.053 62.100 0.509 0.000 0.979 419 T CB 1.215 70.439 68.868 0.593 0.000 0.967 419 T HN 1.036 nan 8.240 nan 0.000 0.441 420 S N 1.394 117.407 115.700 0.521 0.000 2.587 420 S HA 0.688 5.159 4.470 0.001 0.000 0.269 420 S C 0.209 175.070 174.600 0.436 0.000 1.154 420 S CA -0.123 58.361 58.200 0.473 0.000 0.824 420 S CB 0.862 64.349 63.200 0.479 0.000 1.118 420 S HN 0.616 nan 8.310 nan 0.000 0.462 421 N N -0.513 118.369 118.700 0.304 0.000 2.171 421 N HA 0.422 5.162 4.740 0.001 0.000 0.212 421 N C 0.481 176.228 175.510 0.394 0.000 1.184 421 N CA 0.494 53.604 53.050 0.100 0.000 0.888 421 N CB 0.724 39.225 38.487 0.022 0.000 1.038 421 N HN 0.876 nan 8.380 nan 0.000 0.517 422 T N -0.978 113.886 114.554 0.516 0.000 2.919 422 T HA 0.327 4.677 4.350 0.001 0.000 0.282 422 T C -0.955 174.071 174.700 0.544 0.000 1.020 422 T CA -0.685 61.695 62.100 0.466 0.000 0.994 422 T CB 0.718 69.737 68.868 0.252 0.000 1.180 422 T HN 0.405 nan 8.240 nan 0.000 0.566 423 N N 2.092 120.994 118.700 0.336 0.000 2.406 423 N HA 0.140 4.880 4.740 0.001 0.000 0.251 423 N C 0.928 176.496 175.510 0.097 0.000 1.069 423 N CA -0.460 52.771 53.050 0.301 0.000 0.947 423 N CB 0.505 39.147 38.487 0.257 0.000 1.111 423 N HN 0.442 nan 8.380 nan 0.000 0.497 424 M N 3.809 123.328 119.600 -0.136 0.000 2.557 424 M HA 0.052 4.532 4.480 0.001 0.000 0.259 424 M C 0.944 176.978 176.300 -0.444 0.000 1.086 424 M CA 1.106 56.042 55.300 -0.607 0.000 1.096 424 M CB -0.252 31.464 32.600 -1.474 0.000 1.424 424 M HN 0.615 nan 8.290 nan 0.000 0.488 425 C N 0.441 119.619 119.300 -0.203 0.000 2.618 425 C HA 0.480 4.941 4.460 0.001 0.000 0.264 425 C C 1.333 176.219 174.990 -0.174 0.000 1.334 425 C CA -0.257 58.681 59.018 -0.132 0.000 1.731 425 C CB -1.909 25.838 27.740 0.011 0.000 1.852 425 C HN 0.558 nan 8.230 nan 0.000 0.566 426 A N 1.221 123.893 122.820 -0.247 0.000 2.350 426 A HA 0.524 4.845 4.320 0.001 0.000 0.293 426 A C -0.169 177.218 177.584 -0.328 0.000 1.231 426 A CA 0.197 51.931 52.037 -0.505 0.000 0.883 426 A CB 0.096 18.826 19.000 -0.450 0.000 1.133 426 A HN 0.240 nan 8.150 nan 0.000 0.533 427 V N 5.047 124.791 119.914 -0.284 0.000 2.407 427 V HA 0.188 4.308 4.120 0.001 0.000 0.278 427 V C 0.167 176.194 176.094 -0.111 0.000 1.037 427 V CA -0.616 61.606 62.300 -0.130 0.000 0.900 427 V CB 1.126 32.962 31.823 0.023 0.000 0.983 427 V HN 0.665 nan 8.190 nan 0.000 0.459 428 I N 4.188 124.710 120.570 -0.079 0.000 2.416 428 I HA 0.264 4.435 4.170 0.001 0.000 0.288 428 I C 0.211 176.328 176.117 -0.000 0.000 1.051 428 I CA 0.217 61.488 61.300 -0.048 0.000 1.375 428 I CB 0.915 38.888 38.000 -0.046 0.000 1.407 428 I HN 0.654 nan 8.210 nan 0.000 0.516 429 D N 5.280 125.681 120.400 0.001 0.000 2.513 429 D HA 0.454 5.095 4.640 0.001 0.000 0.295 429 D C 0.588 176.897 176.300 0.015 0.000 1.202 429 D CA 0.408 54.421 54.000 0.021 0.000 0.849 429 D CB 0.512 41.328 40.800 0.027 0.000 1.116 429 D HN 0.851 nan 8.370 nan 0.000 0.502 430 G N 3.071 111.880 108.800 0.016 0.000 2.588 430 G HA2 -0.314 3.646 3.960 0.001 0.000 0.273 430 G HA3 -0.314 3.646 3.960 0.001 0.000 0.273 430 G C 0.577 175.482 174.900 0.009 0.000 1.211 430 G CA -0.096 45.012 45.100 0.013 0.000 0.958 430 G HN 0.422 nan 8.290 nan 0.000 0.543 431 N N 2.044 120.750 118.700 0.009 0.000 2.279 431 N HA 0.412 5.152 4.740 0.001 0.000 0.226 431 N C 0.144 175.661 175.510 0.011 0.000 1.126 431 N CA 0.951 54.007 53.050 0.010 0.000 0.846 431 N CB 0.500 38.993 38.487 0.011 0.000 1.050 431 N HN 1.063 nan 8.380 nan 0.000 0.502 432 S N -1.624 114.080 115.700 0.007 0.000 2.556 432 S HA 0.598 5.069 4.470 0.001 0.000 0.271 432 S C -0.326 174.268 174.600 -0.011 0.000 1.135 432 S CA -0.810 57.395 58.200 0.008 0.000 0.858 432 S CB 2.330 65.538 63.200 0.014 0.000 1.114 432 S HN 0.078 nan 8.310 nan 0.000 0.468 433 T N -0.333 114.209 114.554 -0.020 0.000 2.885 433 T HA 0.797 5.148 4.350 0.001 0.000 0.285 433 T C -0.608 174.014 174.700 -0.130 0.000 1.019 433 T CA -0.419 61.622 62.100 -0.098 0.000 1.010 433 T CB 1.574 70.365 68.868 -0.128 0.000 1.022 433 T HN 0.725 nan 8.240 nan 0.000 0.466 434 T N 2.586 116.991 114.554 -0.248 0.000 2.893 434 T HA 0.526 4.876 4.350 0.001 0.000 0.293 434 T C -0.431 174.018 174.700 -0.419 0.000 1.027 434 T CA -0.522 61.456 62.100 -0.203 0.000 0.988 434 T CB 1.213 70.026 68.868 -0.092 0.000 1.043 434 T HN 0.573 nan 8.240 nan 0.000 0.461 435 F N 0.426 120.352 119.950 -0.040 0.000 2.639 435 F HA 0.289 4.816 4.527 0.001 0.000 0.302 435 F C 2.103 177.849 175.800 -0.089 0.000 1.097 435 F CA -0.485 57.489 58.000 -0.043 0.000 1.294 435 F CB 0.126 39.107 39.000 -0.032 0.000 1.027 435 F HN 0.667 nan 8.300 nan 0.000 0.550 436 E N 0.257 120.417 120.200 -0.066 0.000 2.219 436 E HA -0.228 4.123 4.350 0.001 0.000 0.198 436 E C 1.170 177.598 176.600 -0.287 0.000 0.998 436 E CA 1.412 57.681 56.400 -0.217 0.000 0.818 436 E CB -0.047 29.428 29.700 -0.376 0.000 0.741 436 E HN 0.480 nan 8.360 nan 0.000 0.477 437 H N -0.498 118.563 119.070 -0.014 0.000 2.586 437 H HA 0.064 4.620 4.556 0.001 0.000 0.273 437 H C 1.656 176.956 175.328 -0.048 0.000 0.997 437 H CA 0.331 56.359 56.048 -0.033 0.000 1.177 437 H CB 0.330 30.066 29.762 -0.044 0.000 1.471 437 H HN 0.358 nan 8.280 nan 0.000 0.538 438 Q N 1.223 121.056 119.800 0.055 0.000 2.077 438 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 438 Q C 2.080 178.034 176.000 -0.077 0.000 0.989 438 Q CA 1.869 57.680 55.803 0.014 0.000 0.853 438 Q CB 0.306 29.099 28.738 0.092 0.000 0.907 438 Q HN 0.194 nan 8.270 nan 0.000 0.418 439 Q N -0.131 119.631 119.800 -0.064 0.000 2.079 439 Q HA -0.049 4.291 4.340 0.001 0.000 0.200 439 Q C -1.005 174.934 176.000 -0.102 0.000 0.974 439 Q CA 1.717 57.455 55.803 -0.108 0.000 0.840 439 Q CB -0.755 27.943 28.738 -0.068 0.000 0.898 439 Q HN 0.374 nan 8.270 nan 0.000 0.430 440 P HA -0.108 nan 4.420 nan 0.000 0.217 440 P C 0.934 178.200 177.300 -0.056 0.000 1.150 440 P CA 1.058 64.141 63.100 -0.029 0.000 0.832 440 P CB -0.028 31.686 31.700 0.025 0.000 0.787 441 L N -0.974 120.206 121.223 -0.070 0.000 2.093 441 L HA -0.174 4.167 4.340 0.001 0.000 0.208 441 L C 2.545 179.323 176.870 -0.153 0.000 1.085 441 L CA 1.498 56.278 54.840 -0.101 0.000 0.755 441 L CB -0.774 41.218 42.059 -0.113 0.000 0.904 441 L HN 0.008 nan 8.230 nan 0.000 0.435 442 Q N -0.337 119.294 119.800 -0.283 0.000 2.224 442 Q HA -0.188 4.153 4.340 0.001 0.000 0.203 442 Q C 1.432 177.254 176.000 -0.298 0.000 0.970 442 Q CA 1.120 56.580 55.803 -0.571 0.000 0.865 442 Q CB 0.073 28.208 28.738 -1.005 0.000 0.922 442 Q HN 0.461 nan 8.270 nan 0.000 0.445 443 D N -0.002 120.297 120.400 -0.169 0.000 2.350 443 D HA -0.083 4.558 4.640 0.001 0.000 0.216 443 D C 0.821 177.102 176.300 -0.032 0.000 0.968 443 D CA 0.888 54.843 54.000 -0.075 0.000 0.894 443 D CB 0.091 40.863 40.800 -0.046 0.000 0.909 443 D HN 0.172 nan 8.370 nan 0.000 0.520 444 R N -0.776 119.705 120.500 -0.031 0.000 2.468 444 R HA 0.334 4.675 4.340 0.001 0.000 0.280 444 R C 0.381 176.690 176.300 0.015 0.000 0.963 444 R CA 0.011 56.114 56.100 0.004 0.000 1.083 444 R CB 0.540 30.853 30.300 0.022 0.000 1.200 444 R HN 0.098 nan 8.270 nan 0.000 0.541 445 M N -0.201 119.406 119.600 0.010 0.000 2.619 445 M HA 0.396 4.876 4.480 0.001 0.000 0.297 445 M C -1.127 175.128 176.300 -0.075 0.000 1.229 445 M CA -0.723 54.628 55.300 0.086 0.000 0.860 445 M CB 2.310 35.082 32.600 0.288 0.000 1.741 445 M HN -0.190 nan 8.290 nan 0.000 0.462 446 F N 1.348 121.293 119.950 -0.009 0.000 2.427 446 F HA 0.457 4.984 4.527 0.001 0.000 0.348 446 F C 0.019 175.621 175.800 -0.330 0.000 1.125 446 F CA -0.603 57.253 58.000 -0.241 0.000 0.989 446 F CB 1.466 40.291 39.000 -0.293 0.000 1.165 446 F HN 0.389 nan 8.300 nan 0.000 0.442 447 K N 4.193 124.300 120.400 -0.488 0.000 2.159 447 K HA 0.600 4.921 4.320 0.001 0.000 0.266 447 K C -1.602 174.635 176.600 -0.605 0.000 0.975 447 K CA -0.347 55.594 56.287 -0.578 0.000 0.865 447 K CB 0.929 32.736 32.500 -1.156 0.000 1.087 447 K HN 0.461 nan 8.250 nan 0.000 0.446 448 F N 1.544 121.320 119.950 -0.291 0.000 2.546 448 F HA 0.304 4.831 4.527 0.001 0.000 0.320 448 F C 0.002 175.748 175.800 -0.090 0.000 1.076 448 F CA -0.669 57.199 58.000 -0.220 0.000 0.928 448 F CB 2.047 40.849 39.000 -0.331 0.000 1.189 448 F HN 0.479 nan 8.300 nan 0.000 0.465 449 E N 4.127 124.525 120.200 0.329 0.000 2.165 449 E HA 0.513 4.864 4.350 0.001 0.000 0.266 449 E C -1.765 174.972 176.600 0.228 0.000 0.889 449 E CA -0.494 56.049 56.400 0.239 0.000 0.756 449 E CB 1.126 30.957 29.700 0.218 0.000 1.131 449 E HN 0.595 nan 8.360 nan 0.000 0.411 450 L N 4.299 125.562 121.223 0.067 0.000 2.325 450 L HA 0.382 4.723 4.340 0.001 0.000 0.281 450 L C 0.938 177.766 176.870 -0.070 0.000 1.004 450 L CA -0.411 54.438 54.840 0.014 0.000 0.823 450 L CB 1.681 43.718 42.059 -0.036 0.000 1.236 450 L HN 0.695 nan 8.230 nan 0.000 0.415 451 T N -1.708 112.811 114.554 -0.058 0.000 2.989 451 T HA 0.139 4.489 4.350 0.001 0.000 0.250 451 T C 0.894 175.539 174.700 -0.092 0.000 0.981 451 T CA -0.367 61.683 62.100 -0.084 0.000 0.980 451 T CB 0.191 69.022 68.868 -0.062 0.000 1.133 451 T HN 0.378 nan 8.240 nan 0.000 0.489 452 R N 2.679 123.124 120.500 -0.092 0.000 2.446 452 R HA 0.291 4.632 4.340 0.001 0.000 0.325 452 R C -0.620 175.594 176.300 -0.142 0.000 0.997 452 R CA -0.217 55.819 56.100 -0.108 0.000 1.010 452 R CB 0.265 30.501 30.300 -0.106 0.000 0.946 452 R HN 0.315 nan 8.270 nan 0.000 0.422 453 R N 2.723 123.146 120.500 -0.127 0.000 2.484 453 R HA -0.016 4.325 4.340 0.001 0.000 0.293 453 R C 1.263 177.458 176.300 -0.176 0.000 1.023 453 R CA 0.081 56.095 56.100 -0.143 0.000 1.037 453 R CB 0.228 30.461 30.300 -0.112 0.000 0.951 453 R HN 0.562 nan 8.270 nan 0.000 0.418 454 L N 1.134 122.214 121.223 -0.239 0.000 2.102 454 L HA 0.060 4.401 4.340 0.001 0.000 0.202 454 L C -0.050 176.713 176.870 -0.177 0.000 1.076 454 L CA 0.380 55.036 54.840 -0.307 0.000 0.761 454 L CB -0.274 41.446 42.059 -0.565 0.000 0.921 454 L HN 0.678 nan 8.230 nan 0.000 0.444 455 D N -1.499 118.788 120.400 -0.188 0.000 10.822 455 D HA -0.149 4.492 4.640 0.001 0.000 0.356 455 D C -0.214 176.014 176.300 -0.120 0.000 3.123 455 D CA 0.413 54.286 54.000 -0.212 0.000 2.621 455 D CB -0.151 40.577 40.800 -0.121 0.000 1.197 455 D HN 0.157 nan 8.370 nan 0.000 0.942 456 H N 1.858 120.954 119.070 0.042 0.000 2.998 456 H HA 0.084 4.641 4.556 0.001 0.000 0.353 456 H C 1.551 176.924 175.328 0.075 0.000 1.099 456 H CA 1.710 57.793 56.048 0.058 0.000 1.393 456 H CB 0.533 30.317 29.762 0.036 0.000 1.343 456 H HN 0.779 nan 8.280 nan 0.000 0.609 457 D N 0.642 121.168 120.400 0.211 0.000 2.330 457 D HA -0.261 4.380 4.640 0.001 0.000 0.168 457 D C 0.839 177.208 176.300 0.115 0.000 0.992 457 D CA 1.078 55.153 54.000 0.125 0.000 1.025 457 D CB -2.035 38.825 40.800 0.099 0.000 1.089 457 D HN 0.443 nan 8.370 nan 0.000 0.487 458 F N 2.285 122.244 119.950 0.017 0.000 2.186 458 F HA 0.331 4.858 4.527 0.001 0.000 0.299 458 F C 1.851 177.646 175.800 -0.008 0.000 1.090 458 F CA 3.439 61.433 58.000 -0.009 0.000 1.307 458 F CB -0.201 38.782 39.000 -0.028 0.000 1.019 458 F HN 0.687 nan 8.300 nan 0.000 0.489 459 G N 1.153 110.029 108.800 0.126 0.000 2.756 459 G HA2 -0.223 3.738 3.960 0.001 0.000 0.678 459 G HA3 -0.223 3.738 3.960 0.001 0.000 0.678 459 G C -0.810 174.140 174.900 0.083 0.000 1.349 459 G CA -0.526 44.596 45.100 0.038 0.000 0.847 459 G HN 0.402 nan 8.290 nan 0.000 0.548 460 K N -0.347 120.078 120.400 0.041 0.000 2.172 460 K HA 0.542 4.863 4.320 0.001 0.000 0.276 460 K C 0.810 177.409 176.600 -0.002 0.000 1.013 460 K CA -0.322 55.993 56.287 0.045 0.000 0.913 460 K CB 2.181 34.708 32.500 0.045 0.000 1.055 460 K HN 1.140 nan 8.250 nan 0.000 0.461 461 V N 1.812 121.725 119.914 -0.002 0.000 2.740 461 V HA 0.143 4.263 4.120 0.001 0.000 0.303 461 V C 0.214 176.290 176.094 -0.029 0.000 1.054 461 V CA 0.087 62.361 62.300 -0.043 0.000 1.106 461 V CB 0.894 32.674 31.823 -0.071 0.000 0.957 461 V HN 0.932 nan 8.190 nan 0.000 0.486 462 T N 3.495 118.033 114.554 -0.026 0.000 2.912 462 T HA 0.484 4.835 4.350 0.001 0.000 0.280 462 T C 0.878 175.591 174.700 0.021 0.000 0.989 462 T CA -0.683 61.418 62.100 0.002 0.000 0.995 462 T CB 1.422 70.290 68.868 0.001 0.000 1.077 462 T HN 0.704 nan 8.240 nan 0.000 0.531 463 K N 0.418 120.842 120.400 0.041 0.000 2.097 463 K HA -0.112 4.209 4.320 0.001 0.000 0.206 463 K C 2.158 178.801 176.600 0.072 0.000 1.049 463 K CA 1.330 57.655 56.287 0.063 0.000 0.933 463 K CB -0.631 31.907 32.500 0.064 0.000 0.717 463 K HN 0.696 nan 8.250 nan 0.000 0.442 464 Q N 1.691 121.524 119.800 0.054 0.000 2.124 464 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 464 Q C 1.623 177.663 176.000 0.067 0.000 0.977 464 Q CA 1.600 57.437 55.803 0.057 0.000 0.850 464 Q CB 0.024 28.784 28.738 0.037 0.000 0.901 464 Q HN 0.402 nan 8.270 nan 0.000 0.429 465 E N -1.015 119.210 120.200 0.042 0.000 2.150 465 E HA -0.116 4.235 4.350 0.001 0.000 0.193 465 E C 1.898 178.553 176.600 0.093 0.000 0.985 465 E CA 1.073 57.492 56.400 0.032 0.000 0.814 465 E CB 0.135 29.817 29.700 -0.029 0.000 0.752 465 E HN 0.202 nan 8.360 nan 0.000 0.466 466 V N 1.431 121.417 119.914 0.119 0.000 2.307 466 V HA -0.259 3.861 4.120 0.001 0.000 0.245 466 V C 2.117 178.442 176.094 0.385 0.000 1.045 466 V CA 1.746 64.191 62.300 0.242 0.000 1.024 466 V CB -0.315 31.634 31.823 0.211 0.000 0.651 466 V HN 0.154 nan 8.190 nan 0.000 0.449 467 K N -0.129 120.423 120.400 0.254 0.000 2.063 467 K HA -0.198 4.123 4.320 0.001 0.000 0.208 467 K C 1.893 178.645 176.600 0.253 0.000 1.048 467 K CA 1.834 58.264 56.287 0.238 0.000 0.928 467 K CB -0.263 32.323 32.500 0.143 0.000 0.713 467 K HN 0.483 nan 8.250 nan 0.000 0.442 468 D N 0.066 120.591 120.400 0.210 0.000 2.123 468 D HA -0.144 4.497 4.640 0.001 0.000 0.200 468 D C 1.674 178.135 176.300 0.269 0.000 0.976 468 D CA 0.771 54.888 54.000 0.194 0.000 0.831 468 D CB -0.266 40.603 40.800 0.115 0.000 0.974 468 D HN 0.057 nan 8.370 nan 0.000 0.469 469 F N 0.903 120.912 119.950 0.099 0.000 2.095 469 F HA -0.219 4.309 4.527 0.002 0.000 0.298 469 F C 2.025 177.876 175.800 0.085 0.000 1.104 469 F CA 1.349 59.374 58.000 0.041 0.000 1.232 469 F CB -0.537 38.365 39.000 -0.163 0.000 0.987 469 F HN -0.158 nan 8.300 nan 0.000 0.475 470 F N -0.032 120.013 119.950 0.159 0.000 2.293 470 F HA -0.102 4.425 4.527 0.001 0.000 0.300 470 F C 2.493 178.315 175.800 0.037 0.000 1.086 470 F CA 1.253 59.288 58.000 0.058 0.000 1.375 470 F CB -0.497 38.592 39.000 0.148 0.000 1.045 470 F HN -0.100 nan 8.300 nan 0.000 0.516 471 R N -0.383 120.263 120.500 0.243 0.000 2.073 471 R HA -0.190 4.151 4.340 0.001 0.000 0.229 471 R C 1.945 178.324 176.300 0.131 0.000 1.120 471 R CA 1.480 57.674 56.100 0.158 0.000 0.967 471 R CB -1.324 29.067 30.300 0.151 0.000 0.862 471 R HN 0.388 nan 8.270 nan 0.000 0.436 472 W N 0.761 122.061 121.300 -0.000 0.000 2.358 472 W HA -0.013 4.648 4.660 0.002 0.000 0.303 472 W C 1.900 178.438 176.519 0.032 0.000 1.208 472 W CA 2.282 59.664 57.345 0.063 0.000 1.274 472 W CB -0.526 28.955 29.460 0.034 0.000 1.138 472 W HN 0.206 nan 8.180 nan 0.000 0.515 473 A N 0.694 123.449 122.820 -0.109 0.000 1.933 473 A HA -0.147 4.174 4.320 0.001 0.000 0.218 473 A C 1.997 179.449 177.584 -0.219 0.000 1.175 473 A CA 3.011 54.867 52.037 -0.301 0.000 0.628 473 A CB -1.337 17.434 19.000 -0.383 0.000 0.814 473 A HN 0.279 nan 8.150 nan 0.000 0.444 474 K N -0.401 119.925 120.400 -0.125 0.000 2.155 474 K HA -0.080 4.240 4.320 0.001 0.000 0.203 474 K C 1.458 177.935 176.600 -0.204 0.000 1.052 474 K CA 1.555 57.777 56.287 -0.109 0.000 0.948 474 K CB -0.677 31.801 32.500 -0.037 0.000 0.728 474 K HN 0.485 nan 8.250 nan 0.000 0.448 475 D N -0.264 119.945 120.400 -0.318 0.000 2.355 475 D HA -0.006 4.634 4.640 0.001 0.000 0.218 475 D C -0.029 175.749 176.300 -0.870 0.000 1.004 475 D CA 0.487 54.162 54.000 -0.542 0.000 0.880 475 D CB 0.207 40.644 40.800 -0.606 0.000 0.911 475 D HN 0.676 nan 8.370 nan 0.000 0.528 476 H N -0.279 118.547 119.070 -0.406 0.000 2.779 476 H HA 0.199 4.756 4.556 0.001 0.000 0.230 476 H C -0.343 174.781 175.328 -0.340 0.000 1.365 476 H CA -0.223 55.564 56.048 -0.434 0.000 1.086 476 H CB 0.342 29.632 29.762 -0.787 0.000 2.038 476 H HN -0.169 nan 8.280 nan 0.000 0.558 477 V N 2.752 122.570 119.914 -0.159 0.000 2.479 477 V HA 0.076 4.197 4.120 0.001 0.000 0.281 477 V C 1.092 177.163 176.094 -0.039 0.000 1.031 477 V CA -0.323 61.918 62.300 -0.098 0.000 1.038 477 V CB 0.749 32.527 31.823 -0.075 0.000 0.981 477 V HN 0.274 nan 8.190 nan 0.000 0.478 478 V N 1.671 121.579 119.914 -0.010 0.000 3.019 478 V HA 0.719 4.840 4.120 0.001 0.000 0.317 478 V C -0.170 175.968 176.094 0.073 0.000 1.094 478 V CA -1.199 61.130 62.300 0.049 0.000 1.000 478 V CB 1.858 33.743 31.823 0.104 0.000 1.060 478 V HN 0.668 nan 8.190 nan 0.000 0.443 479 E N 1.135 121.402 120.200 0.112 0.000 2.414 479 E HA 0.419 4.770 4.350 0.001 0.000 0.263 479 E C -0.615 176.090 176.600 0.175 0.000 1.000 479 E CA 0.325 56.809 56.400 0.141 0.000 0.914 479 E CB 1.120 30.904 29.700 0.140 0.000 0.948 479 E HN 0.682 nan 8.360 nan 0.000 0.444 480 V N 2.500 122.509 119.914 0.158 0.000 2.581 480 V HA 0.493 4.614 4.120 0.001 0.000 0.303 480 V C 0.236 176.434 176.094 0.174 0.000 1.041 480 V CA -0.486 61.850 62.300 0.059 0.000 0.907 480 V CB 1.445 33.198 31.823 -0.117 0.000 0.994 480 V HN 0.774 nan 8.190 nan 0.000 0.442 481 E N 2.379 122.733 120.200 0.257 0.000 2.180 481 E HA 0.153 4.504 4.350 0.001 0.000 0.283 481 E C 0.119 176.841 176.600 0.202 0.000 1.061 481 E CA -0.596 55.950 56.400 0.243 0.000 0.861 481 E CB 0.334 30.190 29.700 0.260 0.000 1.056 481 E HN 0.740 nan 8.360 nan 0.000 0.407 482 H N 1.984 121.109 119.070 0.091 0.000 3.460 482 H HA 0.417 4.973 4.556 0.001 0.000 0.238 482 H C -0.059 175.248 175.328 -0.035 0.000 1.752 482 H CA 1.150 57.205 56.048 0.012 0.000 1.503 482 H CB -0.787 29.009 29.762 0.056 0.000 1.830 482 H HN 0.851 nan 8.280 nan 0.000 0.614 483 E N 2.483 122.732 120.200 0.080 0.000 2.408 483 E HA 0.255 4.606 4.350 0.001 0.000 0.275 483 E C -0.332 176.259 176.600 -0.015 0.000 0.935 483 E CA -0.551 55.897 56.400 0.081 0.000 0.775 483 E CB 0.535 30.318 29.700 0.139 0.000 1.277 483 E HN 0.252 nan 8.360 nan 0.000 0.455 484 F N 0.871 120.736 119.950 -0.142 0.000 2.026 484 F HA 0.015 4.543 4.527 0.001 0.000 0.296 484 F C 0.571 176.217 175.800 -0.257 0.000 1.133 484 F CA 1.619 59.468 58.000 -0.252 0.000 1.188 484 F CB -0.357 38.475 39.000 -0.281 0.000 0.968 484 F HN 0.573 nan 8.300 nan 0.000 0.476 485 Y N 0.641 120.811 120.300 -0.217 0.000 2.402 485 Y HA 0.325 4.876 4.550 0.001 0.000 0.333 485 Y C 0.239 176.032 175.900 -0.178 0.000 1.076 485 Y CA -0.703 57.195 58.100 -0.337 0.000 1.299 485 Y CB 0.336 38.694 38.460 -0.169 0.000 1.197 485 Y HN -0.287 nan 8.280 nan 0.000 0.517 486 V N 5.445 125.282 119.914 -0.129 0.000 2.614 486 V HA 0.058 4.178 4.120 0.001 0.000 0.291 486 V C 0.283 176.471 176.094 0.157 0.000 1.049 486 V CA -1.003 61.264 62.300 -0.056 0.000 1.038 486 V CB 0.619 32.096 31.823 -0.577 0.000 0.980 486 V HN 0.717 nan 8.190 nan 0.000 0.481 487 K N 4.824 125.318 120.400 0.157 0.000 2.180 487 K HA 0.350 4.671 4.320 0.001 0.000 0.251 487 K C 0.097 176.718 176.600 0.034 0.000 1.014 487 K CA -0.411 55.890 56.287 0.023 0.000 0.913 487 K CB 0.914 33.345 32.500 -0.115 0.000 1.008 487 K HN 0.519 nan 8.250 nan 0.000 0.490 488 K N 0.486 120.822 120.400 -0.106 0.000 2.402 488 K HA 0.103 4.423 4.320 0.001 0.000 0.204 488 K C 0.842 177.356 176.600 -0.144 0.000 1.056 488 K CA -0.033 56.145 56.287 -0.182 0.000 1.069 488 K CB 0.997 33.292 32.500 -0.343 0.000 0.888 488 K HN 0.853 nan 8.250 nan 0.000 0.546 489 G N 1.251 109.959 108.800 -0.154 0.000 2.794 489 G HA2 0.302 4.263 3.960 0.001 0.000 0.249 489 G HA3 0.302 4.263 3.960 0.001 0.000 0.249 489 G C 0.452 175.286 174.900 -0.109 0.000 1.236 489 G CA 0.456 45.477 45.100 -0.132 0.000 0.880 489 G HN 0.345 nan 8.290 nan 0.000 0.586 490 G N 0.000 108.757 108.800 -0.072 0.000 5.446 490 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 490 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 490 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925